5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile

C9H5BrF3NO — CID 117449217

IUPAC5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C9H5BrF3NO/c1-15-8-3-6(9(11,12)13)5(4-14)2-7(8)10/h2-3H,1H3
InChIKeyOEMMHSVJZHOJRN-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.35
Rot. Bonds1

About 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile

5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile (PubChem CID 117449217) has the molecular formula C9H5BrF3NO and a molecular weight of 280.04 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
PubChem CID117449217
Molecular FormulaC9H5BrF3NO
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C9H5BrF3NO/c1-15-8-3-6(9(11,12)13)5(4-14)2-7(8)10/h2-3H,1H3
InChIKeyOEMMHSVJZHOJRN-UHFFFAOYSA-N
XLogP3.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
CID 166108119
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
5-methoxy-2-phenyl-4-(trifluoromethyl)benzonitrile
CID 175277844
5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 134459997
5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile
CID 168528041
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile (CID 117449217) is 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile is COc1cc(C(F)(F)F)c(C#N)cc1Br.
What is the InChIKey of 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is OEMMHSVJZHOJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO/c1-15-8-3-6(9(11,12)13)5(4-14)2-7(8)10/h2-3H,1H3.
What are the key properties of 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile?
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 280.04 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 117449217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).