3-chloro-5-ethyl-4-fluorobenzonitrile

C9H7ClFN — CID 117279673

IUPAC3-chloro-5-ethyl-4-fluorobenzonitrile
SMILESCCc1cc(C#N)cc(Cl)c1F
InChIInChI=1S/C9H7ClFN/c1-2-7-3-6(5-12)4-8(10)9(7)11/h3-4H,2H2,1H3
InChIKeyHADFIOUVXSKXKW-UHFFFAOYSA-N
MW183.61 g/mol
LogP2.91
Rot. Bonds1

About 3-chloro-5-ethyl-4-fluorobenzonitrile

3-chloro-5-ethyl-4-fluorobenzonitrile (PubChem CID 117279673) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-fluorobenzonitrile
PubChem CID117279673
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name3-chloro-5-ethyl-4-fluorobenzonitrile
SMILESCCc1cc(C#N)cc(Cl)c1F
InChIInChI=1S/C9H7ClFN/c1-2-7-3-6(5-12)4-8(10)9(7)11/h3-4H,2H2,1H3
InChIKeyHADFIOUVXSKXKW-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-chloro-5-ethyl-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diethyl-4-hydroxybenzonitrile
CID 21017
1-(3-chloro-5-ethyl-4-fluorophenyl)ethanone
CID 117289595
2-(2-chloro-4-cyano-6-fluorophenyl)acetic acid
CID 119001594
2-(3-chloro-5-ethyl-4-fluorophenyl)propan-2-ol
CID 117308733
methyl 2-(2-chloro-4-cyano-6-fluorophenyl)acetate
CID 171028383
4-(chloromethyl)-3-ethylbenzonitrile
CID 91883782
1-(3-chloro-5-ethyl-4-fluorophenyl)cyclopropan-1-ol
CID 117305955
1-(3-chloro-5-ethyl-4-fluorophenyl)propan-2-amine
CID 117307518
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743
5-chloro-4-fluoro-2,3-dimethylbenzonitrile
CID 166921944
3-chloro-5-ethylbenzonitrile
CID 89040828
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-4-fluorobenzonitrile?
The IUPAC name of 3-chloro-5-ethyl-4-fluorobenzonitrile (CID 117279673) is 3-chloro-5-ethyl-4-fluorobenzonitrile.
What is the SMILES notation for 3-chloro-5-ethyl-4-fluorobenzonitrile?
The canonical SMILES for 3-chloro-5-ethyl-4-fluorobenzonitrile is CCc1cc(C#N)cc(Cl)c1F.
What is the InChIKey of 3-chloro-5-ethyl-4-fluorobenzonitrile?
The InChIKey is HADFIOUVXSKXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN/c1-2-7-3-6(5-12)4-8(10)9(7)11/h3-4H,2H2,1H3.
What are the key properties of 3-chloro-5-ethyl-4-fluorobenzonitrile?
3-chloro-5-ethyl-4-fluorobenzonitrile has a molecular weight of 183.61 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-fluorobenzonitrile is sourced from PubChem (CID 117279673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).