3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile

C8H2BrF4N — CID 131335396

IUPAC3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(F)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C8H2BrF4N/c9-5-1-2-6(10)4(3-14)7(5)8(11,12)13/h1-2H
InChIKeyITGZKFZRPRNWDR-UHFFFAOYSA-N
MW268.01 g/mol
LogP3.48
Rot. Bonds

About 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile

3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 131335396) has the molecular formula C8H2BrF4N and a molecular weight of 268.01 g/mol. Its IUPAC name is 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
PubChem CID131335396
Molecular FormulaC8H2BrF4N
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(F)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C8H2BrF4N/c9-5-1-2-6(10)4(3-14)7(5)8(11,12)13/h1-2H
InChIKeyITGZKFZRPRNWDR-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-(2-Bromo-4-fluorophenyl)acetonitrile
CID 826392
2-Bromo-4-fluorobenzonitrile
CID 118939
3-Bromo-4-fluorobenzonitrile
CID 123579
5-Bromo-2-fluorobenzonitrile
CID 2724900
2-Bromo-6-fluorobenzonitrile
CID 2783139
3-Bromo-5-fluorobenzonitrile
CID 2783330
2-Bromo-5-fluorobenzonitrile
CID 93654
3-Bromo-2-fluorobenzonitrile
CID 2761200
2-Bromo-3-fluorobenzonitrile
CID 2783393
4-Bromophthalonitrile
CID 11356223
2-Bromo-6-methylbenzonitrile
CID 20296692
3-Bromo-2-methylbenzonitrile
CID 23433537

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile (CID 131335396) is 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile is N#Cc1c(F)ccc(Br)c1C(F)(F)F.
What is the InChIKey of 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile?
The InChIKey is ITGZKFZRPRNWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF4N/c9-5-1-2-6(10)4(3-14)7(5)8(11,12)13/h1-2H.
What are the key properties of 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile?
3-bromo-6-fluoro-2-(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 3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131335396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).