3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile

C8H2BrClF3NO2S — CID 159385738

IUPAC3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C8H2BrClF3NO2S/c9-5-1-2-6(4(3-14)7(5)10)17(15,16)8(11,12)13/h1-2H
InChIKeyLHJWJMNBEARNHD-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.27
Rot. Bonds1

About 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile

3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile (PubChem CID 159385738) has the molecular formula C8H2BrClF3NO2S and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile
PubChem CID159385738
Molecular FormulaC8H2BrClF3NO2S
Molecular Weight348.53 g/mol
Exact Mass346.86
IUPAC Name3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C8H2BrClF3NO2S/c9-5-1-2-6(4(3-14)7(5)10)17(15,16)8(11,12)13/h1-2H
InChIKeyLHJWJMNBEARNHD-UHFFFAOYSA-N
XLogP3.27
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile (CID 159385738) is 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile is N#Cc1c(S(=O)(=O)C(F)(F)F)ccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is LHJWJMNBEARNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO2S/c9-5-1-2-6(4(3-14)7(5)10)17(15,16)8(11,12)13/h1-2H.
What are the key properties of 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile?
3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile has a molecular weight of 348.53 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 159385738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).