N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine

C10H9ClFN — CID 115695732

IUPACN-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cccc(Cl)c1F
InChIInChI=1S/C10H9ClFN/c1-2-6-13-7-8-4-3-5-9(11)10(8)12/h1,3-5,13H,6-7H2
InChIKeyNVAZAYYDLZAIIJ-UHFFFAOYSA-N
MW197.64 g/mol
LogP2.20
Rot. Bonds3

About N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine

N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine (PubChem CID 115695732) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
PubChem CID115695732
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cccc(Cl)c1F
InChIInChI=1S/C10H9ClFN/c1-2-6-13-7-8-4-3-5-9(11)10(8)12/h1,3-5,13H,6-7H2
InChIKeyNVAZAYYDLZAIIJ-UHFFFAOYSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 52.20
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 N-[(3-chloro-2-fluorophenyl)methyl]prop-2-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

3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
CID 114487253
1-(3-chloro-2-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 115656735
N-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropylpropan-1-amine
CID 115695890
N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
CID 102615324
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
1-(3-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 115696036
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 115695900
N-[(3-chloro-2-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115696357
N-[(3-chloro-2-fluorophenyl)methyl]-2-ethoxypropan-1-amine
CID 115696018

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine (CID 115695732) is N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine is C#CCNCc1cccc(Cl)c1F.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine?
The InChIKey is NVAZAYYDLZAIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-2-6-13-7-8-4-3-5-9(11)10(8)12/h1,3-5,13H,6-7H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine?
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine has a molecular weight of 197.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 115695732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).