3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine

C12H17ClFN — CID 107886749

IUPAC3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine
SMILESCCCNCCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFN/c1-2-7-15-8-3-4-10-5-6-11(13)12(14)9-10/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyJXMCXCHPFQWPHX-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.41
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine

3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine (PubChem CID 107886749) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine
PubChem CID107886749
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine
SMILESCCCNCCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFN/c1-2-7-15-8-3-4-10-5-6-11(13)12(14)9-10/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyJXMCXCHPFQWPHX-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-3-fluorophenyl)-N-propylpropan-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

4-butyl-1-chloro-2-fluorobenzene
CID 20755408
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107290177
1-chloro-4-(4-chloroheptyl)-2-fluorobenzene
CID 107888269
N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
(Z)-5-(4-chloro-3-fluorophenyl)-4-methyl-N-propylpent-3-en-1-amine
CID 114013103
3-(3,5-difluorophenyl)-N-propylpropan-1-amine
CID 64504664
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
2-fluoro-4-[2-(propylamino)ethyl]phenol
CID 107693740
5-(4-fluorophenyl)-N-propylpentan-1-amine
CID 65300450
6-(4-fluorophenyl)-N-propylhexan-1-amine
CID 65308488
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine (CID 107886749) is 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine is CCCNCCCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine?
The InChIKey is JXMCXCHPFQWPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-2-7-15-8-3-4-10-5-6-11(13)12(14)9-10/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine?
3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 107886749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).