2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile

C9H5BrF3NO — CID 171007832

IUPAC2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(O)c(C(F)(F)F)c1Br
InChIInChI=1S/C9H5BrF3NO/c10-8-5(3-4-14)1-2-6(15)7(8)9(11,12)13/h1-2,15H,3H2
InChIKeyDSGOXJKVDYDGKF-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.24
Rot. Bonds1

About 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile

2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171007832) has the molecular formula C9H5BrF3NO and a molecular weight of 280.04 g/mol. Its IUPAC name is 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171007832
Molecular FormulaC9H5BrF3NO
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(O)c(C(F)(F)F)c1Br
InChIInChI=1S/C9H5BrF3NO/c10-8-5(3-4-14)1-2-6(15)7(8)9(11,12)13/h1-2,15H,3H2
InChIKeyDSGOXJKVDYDGKF-UHFFFAOYSA-N
XLogP3.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]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-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427
2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704175
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
CID 171007184
2-(3,4-dihydroxy-2-iodophenyl)acetonitrile
CID 15133321
2-(2,4-dihydroxy-3-methylphenyl)acetonitrile
CID 84764573
4-bromo-2-fluoro-3-(trifluoromethyl)phenol
CID 130881753
2-(4-bromo-5-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793433
4-(cyanomethyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171031216
2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]acetonitrile
CID 131325377
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
2-[3,5-difluoro-2,4-bis(trifluoromethyl)phenyl]acetonitrile
CID 167035323

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile (CID 171007832) is 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile is N#CCc1ccc(O)c(C(F)(F)F)c1Br.
What is the InChIKey of 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is DSGOXJKVDYDGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO/c10-8-5(3-4-14)1-2-6(15)7(8)9(11,12)13/h1-2,15H,3H2.
What are the key properties of 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile?
2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 280.04 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171007832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).