ISDA: 5J7P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6H1

IUPAC Name: 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ccc3c(c2)OCO3)cc1

InChI: InChI=1S/C14H12O2/c1-2-4-11(5-3-1)8-12-6-7-13-14(9-12)16-10-15-13/h1-7,9H,8,10H2

InChI Key: FDTVPJJPRVAQMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 F3 O3

Molecular weight: 296.241

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
OpenEye OEToolkits	2.0.4	6-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O
InChI	InChI	1.03	InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2
InChIKey	InChI	1.03	CZTARKWMYGFNTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	118988443
ZINC	ZINC000584904688