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

C12H17ClFN — CID 63094690

IUPAC1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)6-12(15-3)9-4-5-11(14)10(13)7-9/h4-5,7-8,12,15H,6H2,1-3H3
InChIKeyDFOVEXFYQFWQNJ-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.79
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine (PubChem CID 63094690) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine
PubChem CID63094690
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)6-12(15-3)9-4-5-11(14)10(13)7-9/h4-5,7-8,12,15H,6H2,1-3H3
InChIKeyDFOVEXFYQFWQNJ-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 43486511
1-(3-chloro-4-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 63418484
1-(3-chloro-4-fluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105406135
1-(3-chloro-4-fluorophenyl)-N-methylnonan-1-amine
CID 63418571
1-(3-chloro-4-fluorophenyl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 115516717
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167
2-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 103039760
1-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 63418793
1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 81146229
1-(3-chloro-4-fluorophenyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 63418747
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
2-(3-chloro-4-fluorophenyl)-N,4-dimethylpentan-3-amine
CID 79298067

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine (CID 63094690) is 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine is CNC(CC(C)C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine?
The InChIKey is DFOVEXFYQFWQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-8(2)6-12(15-3)9-4-5-11(14)10(13)7-9/h4-5,7-8,12,15H,6H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine?
1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 63094690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).