3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine

C12H17ClFN — CID 115363424

IUPAC3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1cccc(F)c1
InChIInChI=1S/C12H17ClFN/c1-12(2,8-13)9-15-7-10-4-3-5-11(14)6-10/h3-6,15H,7-9H2,1-2H3
InChIKeyAVFCOIGDDYNHGI-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.18
Rot. Bonds5

About 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine

3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 115363424) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID115363424
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1cccc(F)c1
InChIInChI=1S/C12H17ClFN/c1-12(2,8-13)9-15-7-10-4-3-5-11(14)6-10/h3-6,15H,7-9H2,1-2H3
InChIKeyAVFCOIGDDYNHGI-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine 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-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105409055
5-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897825
N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363415
2-ethoxy-N-[(3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 114940815
3-[(3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582738
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylamino]propan-2-ol
CID 111334411
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 113436474
N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363530
4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
CID 106140086
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-N-[(3-fluorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132755
3-chloro-2,2-dimethyl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 115363507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine (CID 115363424) is 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine is CC(C)(CCl)CNCc1cccc(F)c1.
What is the InChIKey of 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is AVFCOIGDDYNHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-12(2,8-13)9-15-7-10-4-3-5-11(14)6-10/h3-6,15H,7-9H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 115363424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).