5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile

C8H2ClF4N — CID 130779292

IUPAC5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(C(F)(F)F)cc1F
InChIInChI=1S/C8H2ClF4N/c9-6-1-4(3-14)7(10)2-5(6)8(11,12)13/h1-2H
InChIKeyLLMQTLFJLSDCHT-UHFFFAOYSA-N
MW223.56 g/mol
LogP3.37
Rot. Bonds

About 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile

5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile (PubChem CID 130779292) has the molecular formula C8H2ClF4N and a molecular weight of 223.56 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
PubChem CID130779292
Molecular FormulaC8H2ClF4N
Molecular Weight223.56 g/mol
Exact Mass222.98
IUPAC Name5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(C(F)(F)F)cc1F
InChIInChI=1S/C8H2ClF4N/c9-6-1-4(3-14)7(10)2-5(6)8(11,12)13/h1-2H
InChIKeyLLMQTLFJLSDCHT-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile
CID 86682557
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654
2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
CID 172915375
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile
CID 142414168
5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
CID 171015389
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile
CID 171003810

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile (CID 130779292) is 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile is N#Cc1cc(Cl)c(C(F)(F)F)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile?
The InChIKey is LLMQTLFJLSDCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF4N/c9-6-1-4(3-14)7(10)2-5(6)8(11,12)13/h1-2H.
What are the key properties of 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile?
5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile has a molecular weight of 223.56 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 130779292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).