2-(2,3,4-trifluorophenyl)propanenitrile

C9H6F3N — CID 117046772

IUPAC2-(2,3,4-trifluorophenyl)propanenitrile
SMILESCC(C#N)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H6F3N/c1-5(4-13)6-2-3-7(10)9(12)8(6)11/h2-3,5H,1H3
InChIKeyCXNRIPIITNHHIW-UHFFFAOYSA-N
MW185.15 g/mol
LogP2.73
Rot. Bonds1

About 2-(2,3,4-trifluorophenyl)propanenitrile

2-(2,3,4-trifluorophenyl)propanenitrile (PubChem CID 117046772) has the molecular formula C9H6F3N and a molecular weight of 185.15 g/mol. Its IUPAC name is 2-(2,3,4-trifluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(2,3,4-trifluorophenyl)propanenitrile
PubChem CID117046772
Molecular FormulaC9H6F3N
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name2-(2,3,4-trifluorophenyl)propanenitrile
SMILESCC(C#N)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H6F3N/c1-5(4-13)6-2-3-7(10)9(12)8(6)11/h2-3,5H,1H3
InChIKeyCXNRIPIITNHHIW-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 52.73
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

2-(3,4-difluoro-2-hydroxyphenyl)propanenitrile
CID 84768882
2,3-difluoro-6-propan-2-ylbenzonitrile
CID 59589200
2-(4-fluoro-2-methylphenyl)propanenitrile
CID 130135001
2-(3-fluoro-2-hydroxyphenyl)propanenitrile
CID 130135005
N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81012969
N-ethyl-2-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 62965296
(1S)-1-amino-1-(2,3,4-trifluorophenyl)propan-2-ol
CID 130658777
(4-propan-2-ylcyclohexyl)-(2,3,4-trifluorophenyl)methanol
CID 65425286
4-(2,3,4-trifluorophenyl)pentan-2-amine
CID 64721181
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
2-(2-bromo-5-chlorophenyl)propanenitrile
CID 130134968
2-methoxy-1-(2,3,4-trifluorophenyl)propan-1-ol
CID 79616894

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trifluorophenyl)propanenitrile?
The IUPAC name of 2-(2,3,4-trifluorophenyl)propanenitrile (CID 117046772) is 2-(2,3,4-trifluorophenyl)propanenitrile.
What is the SMILES notation for 2-(2,3,4-trifluorophenyl)propanenitrile?
The canonical SMILES for 2-(2,3,4-trifluorophenyl)propanenitrile is CC(C#N)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4-trifluorophenyl)propanenitrile?
The InChIKey is CXNRIPIITNHHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N/c1-5(4-13)6-2-3-7(10)9(12)8(6)11/h2-3,5H,1H3.
What are the key properties of 2-(2,3,4-trifluorophenyl)propanenitrile?
2-(2,3,4-trifluorophenyl)propanenitrile has a molecular weight of 185.15 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trifluorophenyl)propanenitrile is sourced from PubChem (CID 117046772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).