2,3,4-trifluorobenzonitrile

C7H2F3N — CID 518936

IUPAC2,3,4-trifluorobenzonitrile
SMILESN#Cc1ccc(F)c(F)c1F
InChIInChI=1S/C7H2F3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
InChIKeyKTPHYLJFAZNALV-UHFFFAOYSA-N
MW157.09 g/mol
LogP1.98
Rot. Bonds

About 2,3,4-trifluorobenzonitrile

2,3,4-trifluorobenzonitrile (PubChem CID 518936) has the molecular formula C7H2F3N and a molecular weight of 157.09 g/mol. Its IUPAC name is 2,3,4-trifluorobenzonitrile.

Molecular Properties

Compound Name2,3,4-trifluorobenzonitrile
PubChem CID518936
Molecular FormulaC7H2F3N
Molecular Weight157.09 g/mol
Exact Mass157.01
IUPAC Name2,3,4-trifluorobenzonitrile
SMILESN#Cc1ccc(F)c(F)c1F
InChIInChI=1S/C7H2F3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
InChIKeyKTPHYLJFAZNALV-UHFFFAOYSA-N
XLogP1.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
m-Trifluoromethylphenylacetonitrile
CID 75360
Cinnamonitrile
CID 1550846
Benzeneacetonitrile, 4-fluoro-
CID 68016
Malononitrile, benzylidene-
CID 17608
4-Fluorobenzonitrile
CID 14517
2,6-Difluorobenzonitrile
CID 74695
3-(Trifluoromethyl)benzonitrile
CID 67783
2-Fluorobenzonitrile
CID 67855
3-Fluorobenzonitrile
CID 67880
4-Iodobenzonitrile
CID 76467

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluorobenzonitrile?
The IUPAC name of 2,3,4-trifluorobenzonitrile (CID 518936) is 2,3,4-trifluorobenzonitrile.
What is the SMILES notation for 2,3,4-trifluorobenzonitrile?
The canonical SMILES for 2,3,4-trifluorobenzonitrile is N#Cc1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluorobenzonitrile?
The InChIKey is KTPHYLJFAZNALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H.
What are the key properties of 2,3,4-trifluorobenzonitrile?
2,3,4-trifluorobenzonitrile has a molecular weight of 157.09 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluorobenzonitrile is sourced from PubChem (CID 518936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).