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

C10H7BrF3NO — CID 171008450

IUPAC2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c1-16-9-4-6(2-3-15)8(11)5-7(9)10(12,13)14/h4-5H,2H2,1H3
InChIKeyNOXIYNNEVZAXDH-UHFFFAOYSA-N
MW294.07 g/mol
LogP3.54
Rot. Bonds2

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

2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171008450) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171008450
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c1-16-9-4-6(2-3-15)8(11)5-7(9)10(12,13)14/h4-5H,2H2,1H3
InChIKeyNOXIYNNEVZAXDH-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

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Related Compounds

2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
CID 84812805
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile
CID 146676140
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile (CID 171008450) is 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile is COc1cc(CC#N)c(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is NOXIYNNEVZAXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c1-16-9-4-6(2-3-15)8(11)5-7(9)10(12,13)14/h4-5H,2H2,1H3.
What are the key properties of 2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile?
2-[2-bromo-5-methoxy-4-(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-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171008450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).