2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile

C8H2BrF4N — CID 169337100

IUPAC2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(F)c1Br
InChIInChI=1S/C8H2BrF4N/c9-6-4(3-14)1-2-5(7(6)10)8(11,12)13/h1-2H
InChIKeyXHQHKOFYCIPRTJ-UHFFFAOYSA-N
MW268.01 g/mol
LogP3.48
Rot. Bonds

About 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile

2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile (PubChem CID 169337100) has the molecular formula C8H2BrF4N and a molecular weight of 268.01 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
PubChem CID169337100
Molecular FormulaC8H2BrF4N
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(F)c1Br
InChIInChI=1S/C8H2BrF4N/c9-6-4(3-14)1-2-5(7(6)10)8(11,12)13/h1-2H
InChIKeyXHQHKOFYCIPRTJ-UHFFFAOYSA-N
XLogP3.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 171015995
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
CID 19690541
2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
CID 134639144
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
CID 117333541
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile (CID 169337100) is 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile?
The InChIKey is XHQHKOFYCIPRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF4N/c9-6-4(3-14)1-2-5(7(6)10)8(11,12)13/h1-2H.
What are the key properties of 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile?
2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile has a molecular weight of 268.01 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169337100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).