4-bromo-2,5-bis(trifluoromethyl)benzonitrile

C9H2BrF6N — CID 119007564

IUPAC4-bromo-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(Br)cc1C(F)(F)F
InChIInChI=1S/C9H2BrF6N/c10-7-2-5(8(11,12)13)4(3-17)1-6(7)9(14,15)16/h1-2H
InChIKeyHOVNHDZWPLIPGW-UHFFFAOYSA-N
MW318.01 g/mol
LogP4.36
Rot. Bonds

About 4-bromo-2,5-bis(trifluoromethyl)benzonitrile

4-bromo-2,5-bis(trifluoromethyl)benzonitrile (PubChem CID 119007564) has the molecular formula C9H2BrF6N and a molecular weight of 318.01 g/mol. Its IUPAC name is 4-bromo-2,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2,5-bis(trifluoromethyl)benzonitrile
PubChem CID119007564
Molecular FormulaC9H2BrF6N
Molecular Weight318.01 g/mol
Exact Mass316.93
IUPAC Name4-bromo-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(Br)cc1C(F)(F)F
InChIInChI=1S/C9H2BrF6N/c10-7-2-5(8(11,12)13)4(3-17)1-6(7)9(14,15)16/h1-2H
InChIKeyHOVNHDZWPLIPGW-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]formamide
CID 168651471
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 119011408
5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 134459997
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170995745

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-bromo-2,5-bis(trifluoromethyl)benzonitrile (CID 119007564) is 4-bromo-2,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-bromo-2,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-bromo-2,5-bis(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)c(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is HOVNHDZWPLIPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF6N/c10-7-2-5(8(11,12)13)4(3-17)1-6(7)9(14,15)16/h1-2H.
What are the key properties of 4-bromo-2,5-bis(trifluoromethyl)benzonitrile?
4-bromo-2,5-bis(trifluoromethyl)benzonitrile has a molecular weight of 318.01 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 119007564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).