1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine

C12H15ClFN — CID 105003778

IUPAC1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
SMILESC=C(C)CC(NC)c1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFN/c1-8(2)7-11(15-3)9-5-4-6-10(14)12(9)13/h4-6,11,15H,1,7H2,2-3H3
InChIKeyFNPPMFRQHAPBBH-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.71
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine

1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine (PubChem CID 105003778) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
PubChem CID105003778
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
SMILESC=C(C)CC(NC)c1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFN/c1-8(2)7-11(15-3)9-5-4-6-10(14)12(9)13/h4-6,11,15H,1,7H2,2-3H3
InChIKeyFNPPMFRQHAPBBH-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-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

(2R)-2-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 130642132
1,2-bis(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032290
1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 115819172
1-(2,5-difluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 79184848
1-(2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
CID 66037563
1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 105003885
1-(2-chloro-3-fluorophenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115809397
2-(2-chloro-3-fluorophenyl)-1-(2-chloro-3-methylphenyl)-N-methylethanamine
CID 105032442
[1-(2,6-difluorophenyl)-3-methylbut-3-enyl]hydrazine
CID 105246729
1-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 83700875
1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine
CID 114474819
1-(2-bromo-3-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032328

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine (CID 105003778) is 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine is C=C(C)CC(NC)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
The InChIKey is FNPPMFRQHAPBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-8(2)7-11(15-3)9-5-4-6-10(14)12(9)13/h4-6,11,15H,1,7H2,2-3H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine has a molecular weight of 227.71 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine is sourced from PubChem (CID 105003778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).