3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine

C12H17ClFN — CID 103040982

IUPAC3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine
SMILESCCNCC(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-3-15-8-9(2)6-10-4-5-12(14)11(13)7-10/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyGWJXBCZUKGADBR-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.27
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine

3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine (PubChem CID 103040982) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine
PubChem CID103040982
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine
SMILESCCNCC(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-3-15-8-9(2)6-10-4-5-12(14)11(13)7-10/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyGWJXBCZUKGADBR-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine (CID 103040982) is 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine is CCNCC(C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine?
The InChIKey is GWJXBCZUKGADBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-3-15-8-9(2)6-10-4-5-12(14)11(13)7-10/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine?
3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine is sourced from PubChem (CID 103040982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).