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

C9H5ClF3N — CID 82054462

IUPAC2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile
SMILESN#CC(Cl)Cc1ccc(F)c(F)c1F
InChIInChI=1S/C9H5ClF3N/c10-6(4-14)3-5-1-2-7(11)9(13)8(5)12/h1-2,6H,3H2
InChIKeyZBZZJHJPANNAEZ-UHFFFAOYSA-N
MW219.59 g/mol
LogP2.78
Rot. Bonds2

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

2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile (PubChem CID 82054462) has the molecular formula C9H5ClF3N and a molecular weight of 219.59 g/mol. Its IUPAC name is 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile
PubChem CID82054462
Molecular FormulaC9H5ClF3N
Molecular Weight219.59 g/mol
Exact Mass219.01
IUPAC Name2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile
SMILESN#CC(Cl)Cc1ccc(F)c(F)c1F
InChIInChI=1S/C9H5ClF3N/c10-6(4-14)3-5-1-2-7(11)9(13)8(5)12/h1-2,6H,3H2
InChIKeyZBZZJHJPANNAEZ-UHFFFAOYSA-N
XLogP2.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.59
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
CID 959169
(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile
CID 145148112
(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile
CID 93195030
2-amino-3-(2,3,4-trifluorophenyl)propan-1-ol;hydrochloride
CID 170892136
1-(3-chloropentyl)-2,3,4-trifluorobenzene
CID 64509327
(2,3,4-trifluorophenyl)methylphosphane
CID 21095838
1-(3-chloropropyl)-2,3,4-trifluorobenzene
CID 53433999
2-(2,3,4-trifluorophenyl)propanenitrile
CID 117046772
2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
CID 15712919
6-(cyanomethyl)-2,3-difluorobenzonitrile
CID 119021855
2-methyl-1-phenyl-3-(2,3,4-trifluorophenyl)propan-1-one
CID 176897876
N-[(2,3,4-trifluorophenyl)methyl]cyclopropanamine
CID 63969871

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile?
The IUPAC name of 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile (CID 82054462) is 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile?
The canonical SMILES for 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile is N#CC(Cl)Cc1ccc(F)c(F)c1F.
What is the InChIKey of 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile?
The InChIKey is ZBZZJHJPANNAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N/c10-6(4-14)3-5-1-2-7(11)9(13)8(5)12/h1-2,6H,3H2.
What are the key properties of 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile?
2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile has a molecular weight of 219.59 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile is sourced from PubChem (CID 82054462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).