ISDA: 9PT4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CKT

IUPAC Name: 5-[3-[4-chloranyl-3-(trifluoromethyl)phenyl]propyl]-1-oxidanyl-pyridin-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCCc2ccc[nH+]c2)cc1

InChI: InChI=1S/C14H15N/c1-2-6-13(7-3-1)8-4-9-14-10-5-11-15-12-14/h1-3,5-7,10-12H,4,8-9H2/p+1

InChI Key: UFTHZMUVGHIONQ-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C15 H13 Cl F3 N O2

Molecular weight: 331.717

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-{3-[4-chloro-3-(trifluoromethyl)phenyl]propyl}-1-oxo-1lambda~5~-pyridin-3-ol
OpenEye OEToolkits	3.1.0.0	5-[3-[4-chloranyl-3-(trifluoromethyl)phenyl]propyl]-1-oxidanidyl-pyridin-1-ium-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc(CCCc2ccc(Cl)c(c2)C(F)(F)F)c[n+]([O-])c1
InChI	InChI	1.06	InChI=1S/C15H13ClF3NO2/c16-14-5-4-10(7-13(14)15(17,18)19)2-1-3-11-6-12(21)9-20(22)8-11/h4-9,21H,1-3H2
InChIKey	InChI	1.06	PBTZSYYQLNLMLB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(CCCc2ccc(Cl)c(c2)C(F)(F)F)c[n+]([O-])c1
SMILES	CACTVS	3.385	Oc1cc(CCCc2ccc(Cl)c(c2)C(F)(F)F)c[n+]([O-])c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1CCCc2cc(c[n+](c2)[O-])O)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1CCCc2cc(c[n+](c2)[O-])O)C(F)(F)F)Cl