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

C8H2ClF4N — CID 131093510

IUPAC3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C8H2ClF4N/c9-7-5(10)2-1-4(3-14)6(7)8(11,12)13/h1-2H
InChIKeyGJYQARTUIZXVRK-UHFFFAOYSA-N
MW223.56 g/mol
LogP3.37
Rot. Bonds

About 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile

3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 131093510) has the molecular formula C8H2ClF4N and a molecular weight of 223.56 g/mol. Its IUPAC name is 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile
PubChem CID131093510
Molecular FormulaC8H2ClF4N
Molecular Weight223.56 g/mol
Exact Mass222.98
IUPAC Name3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C8H2ClF4N/c9-7-5(10)2-1-4(3-14)6(7)8(11,12)13/h1-2H
InChIKeyGJYQARTUIZXVRK-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

4-cyano-2-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118816589
2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile
CID 169325570
3-(2-bromoethyl)-2-chloro-4-fluorobenzonitrile
CID 67007019
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile
CID 168854550
4-cyano-3-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118839285
3-chloro-4-fluoro-2-(triazin-5-yl)benzonitrile
CID 146417553
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
CID 131414583
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile (CID 131093510) is 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile?
The InChIKey is GJYQARTUIZXVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF4N/c9-7-5(10)2-1-4(3-14)6(7)8(11,12)13/h1-2H.
What are the key properties of 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile?
3-chloro-4-fluoro-2-(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 3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131093510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).