2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile

C8H2BrClF3N — CID 154667046

IUPAC2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Br)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C8H2BrClF3N/c9-7-2-4(10)1-6(5(7)3-14)8(11,12)13/h1-2H
InChIKeyQMSKIBJVESEOMJ-UHFFFAOYSA-N
MW284.46 g/mol
LogP3.99
Rot. Bonds

About 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile

2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile (PubChem CID 154667046) has the molecular formula C8H2BrClF3N and a molecular weight of 284.46 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile
PubChem CID154667046
Molecular FormulaC8H2BrClF3N
Molecular Weight284.46 g/mol
Exact Mass282.90
IUPAC Name2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Br)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C8H2BrClF3N/c9-7-2-4(10)1-6(5(7)3-14)8(11,12)13/h1-2H
InChIKeyQMSKIBJVESEOMJ-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile (CID 154667046) is 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile is N#Cc1c(Br)cc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile?
The InChIKey is QMSKIBJVESEOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3N/c9-7-2-4(10)1-6(5(7)3-14)8(11,12)13/h1-2H.
What are the key properties of 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile?
2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile has a molecular weight of 284.46 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 154667046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).