2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile

C10H7BrF3NO — CID 171003527

IUPAC2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(C(F)(F)F)cc1Br
InChIInChI=1S/C10H7BrF3NO/c1-16-9-4-6(2-3-15)7(5-8(9)11)10(12,13)14/h4-5H,2H2,1H3
InChIKeyUPKYDIXQXSXKGB-UHFFFAOYSA-N
MW294.07 g/mol
LogP3.54
Rot. Bonds2

About 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile

2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171003527) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171003527
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(C(F)(F)F)cc1Br
InChIInChI=1S/C10H7BrF3NO/c1-16-9-4-6(2-3-15)7(5-8(9)11)10(12,13)14/h4-5H,2H2,1H3
InChIKeyUPKYDIXQXSXKGB-UHFFFAOYSA-N
XLogP3.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-bromo-5-methoxy-2-(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-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile (CID 171003527) is 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile is COc1cc(CC#N)c(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is UPKYDIXQXSXKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c1-16-9-4-6(2-3-15)7(5-8(9)11)10(12,13)14/h4-5H,2H2,1H3.
What are the key properties of 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 294.07 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171003527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).