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

C12H17ClFN — CID 82649720

IUPAC1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CC(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-12(2,3)7-11(15)8-4-5-10(14)9(13)6-8/h4-6,11H,7,15H2,1-3H3
InChIKeyXEGOKDFJJQBQCN-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.92
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine (PubChem CID 82649720) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
PubChem CID82649720
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CC(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-12(2,3)7-11(15)8-4-5-10(14)9(13)6-8/h4-6,11H,7,15H2,1-3H3
InChIKeyXEGOKDFJJQBQCN-UHFFFAOYSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine (CID 82649720) is 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine is CC(C)(C)CC(N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine?
The InChIKey is XEGOKDFJJQBQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-12(2,3)7-11(15)8-4-5-10(14)9(13)6-8/h4-6,11H,7,15H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine?
1-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.92, 2 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)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 82649720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).