3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine

C12H17ClFN — CID 81023609

IUPAC3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFN/c1-12(2,6-7-15-3)10-5-4-9(13)8-11(10)14/h4-5,8,15H,6-7H2,1-3H3
InChIKeyPHKPIZKIKRQKGJ-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.37
Rot. Bonds4

About 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine

3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine (PubChem CID 81023609) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine
PubChem CID81023609
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFN/c1-12(2,6-7-15-3)10-5-4-9(13)8-11(10)14/h4-5,8,15H,6-7H2,1-3H3
InChIKeyPHKPIZKIKRQKGJ-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-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-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023002
3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
CID 115485108
3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 81022420
2-(4-chloro-2-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 115401188
3-(2,5-dichlorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 79830945
2-(2-fluoro-4-methylphenyl)-N,2-dimethylpropan-1-amine
CID 83698847
3-(3,4-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 79830214
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363
3-(3-chlorophenyl)-3,3-difluoro-N-methylpropan-1-amine
CID 105475062
N-tert-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 107290764
N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81021760
3-(2,4-difluorophenyl)-3-methylbutan-1-ol
CID 79838092

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine (CID 81023609) is 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine is CNCCC(C)(C)c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine?
The InChIKey is PHKPIZKIKRQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-12(2,6-7-15-3)10-5-4-9(13)8-11(10)14/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine?
3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 81023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).