1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine

C11H12ClFN2 — CID 114843243

IUPAC1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFN2/c1-2-5-15-11(7-14)9-4-3-8(12)6-10(9)13/h1,3-4,6,11,15H,5,7,14H2
InChIKeyFNSBCQZLXGKIEO-UHFFFAOYSA-N
MW226.68 g/mol
LogP1.70
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine

1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine (PubChem CID 114843243) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine
PubChem CID114843243
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFN2/c1-2-5-15-11(7-14)9-4-3-8(12)6-10(9)13/h1,3-4,6,11,15H,5,7,14H2
InChIKeyFNSBCQZLXGKIEO-UHFFFAOYSA-N
XLogP1.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine 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-(4-chloro-2-fluorophenyl)-N-(2-cyclopropylpropyl)ethane-1,2-diamine
CID 114843411
1-(4-chloro-2-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
CID 114843231
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
1-(4-chlorothiophen-2-yl)-N-prop-2-ynylethane-1,2-diamine
CID 79426626
2-(4-chloro-2-fluorophenyl)-2-fluoroethanamine
CID 112562799
1-(2,4-dimethoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381166
1-(4-chloro-2-fluorophenyl)-N-cyclohexylethane-1,2-diamine
CID 114843249
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 97000239
1-(4-bromo-2-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066396
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 63082631
1-(2,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 62064444

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine (CID 114843243) is 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine is C#CCNC(CN)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine?
The InChIKey is FNSBCQZLXGKIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2/c1-2-5-15-11(7-14)9-4-3-8(12)6-10(9)13/h1,3-4,6,11,15H,5,7,14H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine?
1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine has a molecular weight of 226.68 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine is sourced from PubChem (CID 114843243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).