3-chloro-2-(1-fluoroethyl)benzonitrile

C9H7ClFN — CID 117279674

IUPAC3-chloro-2-(1-fluoroethyl)benzonitrile
SMILESCC(F)c1c(Cl)cccc1C#N
InChIInChI=1S/C9H7ClFN/c1-6(11)9-7(5-12)3-2-4-8(9)10/h2-4,6H,1H3
InChIKeyLHGKXHNNXPWTLQ-UHFFFAOYSA-N
MW183.61 g/mol
LogP3.24
Rot. Bonds1

About 3-chloro-2-(1-fluoroethyl)benzonitrile

3-chloro-2-(1-fluoroethyl)benzonitrile (PubChem CID 117279674) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is 3-chloro-2-(1-fluoroethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(1-fluoroethyl)benzonitrile
PubChem CID117279674
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name3-chloro-2-(1-fluoroethyl)benzonitrile
SMILESCC(F)c1c(Cl)cccc1C#N
InChIInChI=1S/C9H7ClFN/c1-6(11)9-7(5-12)3-2-4-8(9)10/h2-4,6H,1H3
InChIKeyLHGKXHNNXPWTLQ-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-chloro-2-(1-fluoroethyl)benzoic acid
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bromozinc(1+);3-chloro-2-methanidylbenzonitrile
CID 162742669
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-fluoroethyl)benzonitrile?
The IUPAC name of 3-chloro-2-(1-fluoroethyl)benzonitrile (CID 117279674) is 3-chloro-2-(1-fluoroethyl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(1-fluoroethyl)benzonitrile?
The canonical SMILES for 3-chloro-2-(1-fluoroethyl)benzonitrile is CC(F)c1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-(1-fluoroethyl)benzonitrile?
The InChIKey is LHGKXHNNXPWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN/c1-6(11)9-7(5-12)3-2-4-8(9)10/h2-4,6H,1H3.
What are the key properties of 3-chloro-2-(1-fluoroethyl)benzonitrile?
3-chloro-2-(1-fluoroethyl)benzonitrile has a molecular weight of 183.61 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-fluoroethyl)benzonitrile is sourced from PubChem (CID 117279674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).