1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine

C13H15ClFN — CID 107995061

IUPAC1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFN/c1-3-4-5-6-13(16-2)10-7-8-11(14)12(15)9-10/h1,7-9,13,16H,4-6H2,2H3
InChIKeyXOJONCZNYJMLBZ-UHFFFAOYSA-N
MW239.72 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine

1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine (PubChem CID 107995061) has the molecular formula C13H15ClFN and a molecular weight of 239.72 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
PubChem CID107995061
Molecular FormulaC13H15ClFN
Molecular Weight239.72 g/mol
Exact Mass239.09
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFN/c1-3-4-5-6-13(16-2)10-7-8-11(14)12(15)9-10/h1,7-9,13,16H,4-6H2,2H3
InChIKeyXOJONCZNYJMLBZ-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-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

1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634
1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
CID 103216178
1-(4-chloro-3-fluorophenyl)-N-methylethane-1,2-diamine
CID 62066014
1-(4-chloro-3-fluorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 107991975
1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107992287
1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105034185
1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
CID 105034072
1-(4-chloro-3-fluorophenyl)-2-(2,6-dimethylphenyl)-N-methylethanamine
CID 107994783
1-(3-chloro-4-fluorophenyl)-N-methylnonan-1-amine
CID 63418571
1-(4-chloro-3-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 107993415
1-(3-chloro-4-fluorophenyl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 115516717
1-(3,4-difluorophenyl)-N-methylpropane-1,3-diamine
CID 116948387

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine (CID 107995061) is 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine is C#CCCCC(NC)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine?
The InChIKey is XOJONCZNYJMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN/c1-3-4-5-6-13(16-2)10-7-8-11(14)12(15)9-10/h1,7-9,13,16H,4-6H2,2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine?
1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine has a molecular weight of 239.72 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine is sourced from PubChem (CID 107995061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).