3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile

C10H10ClFN2 — CID 114487253

IUPAC3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
SMILESN#CCCNCc1cccc(Cl)c1F
InChIInChI=1S/C10H10ClFN2/c11-9-4-1-3-8(10(9)12)7-14-6-2-5-13/h1,3-4,14H,2,6-7H2
InChIKeyVYHAUINNQHKHBZ-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.48
Rot. Bonds4

About 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile

3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile (PubChem CID 114487253) has the molecular formula C10H10ClFN2 and a molecular weight of 212.66 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
PubChem CID114487253
Molecular FormulaC10H10ClFN2
Molecular Weight212.66 g/mol
Exact Mass212.05
IUPAC Name3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
SMILESN#CCCNCc1cccc(Cl)c1F
InChIInChI=1S/C10H10ClFN2/c11-9-4-1-3-8(10(9)12)7-14-6-2-5-13/h1,3-4,14H,2,6-7H2
InChIKeyVYHAUINNQHKHBZ-UHFFFAOYSA-N
XLogP2.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3-chloro-2-fluorophenyl)methylamino]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

3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
5-[(2-chlorophenyl)methylamino]pentanenitrile
CID 60688443
N-[(3-chloro-2-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320165
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
3-(naphthalen-1-ylmethylamino)propanenitrile
CID 28728133
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 115695900
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
1-(3-chloro-2-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 115656735
4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876397

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile (CID 114487253) is 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile is N#CCCNCc1cccc(Cl)c1F.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile?
The InChIKey is VYHAUINNQHKHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2/c11-9-4-1-3-8(10(9)12)7-14-6-2-5-13/h1,3-4,14H,2,6-7H2.
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile?
3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile has a molecular weight of 212.66 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile is sourced from PubChem (CID 114487253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).