2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile

C10H10ClFN2 — CID 115130037

IUPAC2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile
SMILESCC(C#N)N(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN2/c1-7(6-13)14(2)8-3-4-10(12)9(11)5-8/h3-5,7H,1-2H3
InChIKeyHXGQOWZRMCICRJ-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.83
Rot. Bonds2

About 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile

2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile (PubChem CID 115130037) has the molecular formula C10H10ClFN2 and a molecular weight of 212.66 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile
PubChem CID115130037
Molecular FormulaC10H10ClFN2
Molecular Weight212.66 g/mol
Exact Mass212.05
IUPAC Name2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile
SMILESCC(C#N)N(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN2/c1-7(6-13)14(2)8-3-4-10(12)9(11)5-8/h3-5,7H,1-2H3
InChIKeyHXGQOWZRMCICRJ-UHFFFAOYSA-N
XLogP2.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile 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

N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
CID 115261751
2-(N-methyl-4-phenylanilino)propanenitrile
CID 115129991
2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
CID 55208345
2-(N-methyl-4-methylsulfonylanilino)propanenitrile
CID 115130040
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909949
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129465
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540
3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
CID 82117804
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134602

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile (CID 115130037) is 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile is CC(C#N)N(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile?
The InChIKey is HXGQOWZRMCICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2/c1-7(6-13)14(2)8-3-4-10(12)9(11)5-8/h3-5,7H,1-2H3.
What are the key properties of 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile?
2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile has a molecular weight of 212.66 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile is sourced from PubChem (CID 115130037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).