1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine

C12H13ClFN — CID 104705410

IUPAC1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNC(CC)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN/c1-3-8-15-11(4-2)9-6-5-7-10(13)12(9)14/h1,5-7,11,15H,4,8H2,2H3
InChIKeyVWQHHMHTYXJESZ-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.15
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine

1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine (PubChem CID 104705410) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine
PubChem CID104705410
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNC(CC)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN/c1-3-8-15-11(4-2)9-6-5-7-10(13)12(9)14/h1,5-7,11,15H,4,8H2,2H3
InChIKeyVWQHHMHTYXJESZ-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-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-(2,6-dichlorophenyl)-N-prop-2-ynylpropan-1-amine
CID 115707001
(2R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
CID 99636952
N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine
CID 104705480
[1-(3-chloro-2-fluorophenyl)-3-ethylpentyl]hydrazine
CID 105223483
(1S)-1-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 126988283
(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 99715695
1-(3-chloro-2-fluorophenyl)-N-propylpentan-1-amine
CID 64714891
1-(3-chloro-2-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 64712462
1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine
CID 116689296
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
2-(3-chloro-2-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 114488494

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine (CID 104705410) is 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine is C#CCNC(CC)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine?
The InChIKey is VWQHHMHTYXJESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-3-8-15-11(4-2)9-6-5-7-10(13)12(9)14/h1,5-7,11,15H,4,8H2,2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine?
1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine has a molecular weight of 225.69 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 104705410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).