Structural Complex
Chemical ID: MWM
IUPAC Name: 4-fluoro-2-methylphenol
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C7 H7 F O
Molecular weight: 126.128
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 1
Rotatable Bonds: 2
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 12.01 4-fluoro-2-methylphenol
OpenEye OEToolkits 2.0.7 4-fluoranyl-2-methyl-phenol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Cc1c(O)ccc(c1)F
InChI InChI 1.03 InChI=1S/C7H7FO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKey InChI 1.03 GKQDDKKGDIVDAG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(F)ccc1O
SMILES CACTVS 3.385 Cc1cc(F)ccc1O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)F
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)F
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL224550
PubChem 136295
SureChEMBL 172804,29994946
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