2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile

C15H12BrFN2O2 — CID 60987649

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
SMILESCOc1cc(C(C#N)Nc2ccc(F)cc2)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-7-9(6-12(16)15(14)20)13(8-18)19-11-4-2-10(17)3-5-11/h2-7,13,19-20H,1H3
InChIKeyRVNCVEHSTMPMRW-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.98
Rot. Bonds4

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile (PubChem CID 60987649) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
PubChem CID60987649
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
SMILESCOc1cc(C(C#N)Nc2ccc(F)cc2)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-7-9(6-12(16)15(14)20)13(8-18)19-11-4-2-10(17)3-5-11/h2-7,13,19-20H,1H3
InChIKeyRVNCVEHSTMPMRW-UHFFFAOYSA-N
XLogP3.98
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887415
2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile
CID 105401756
2-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987531
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile
CID 60998251
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824
2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 107686148
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile (CID 60987649) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile is COc1cc(C(C#N)Nc2ccc(F)cc2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile?
The InChIKey is RVNCVEHSTMPMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-21-14-7-9(6-12(16)15(14)20)13(8-18)19-11-4-2-10(17)3-5-11/h2-7,13,19-20H,1H3.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile has a molecular weight of 351.18 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile is sourced from PubChem (CID 60987649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).