2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine

C14H15ClF3NS — CID 19597984

IUPAC2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine
SMILESNCC(CCCC(F)(F)F)c1c(Cl)sc2ccccc12
InChIInChI=1S/C14H15ClF3NS/c15-13-12(10-5-1-2-6-11(10)20-13)9(8-19)4-3-7-14(16,17)18/h1-2,5-6,9H,3-4,7-8,19H2
InChIKeyHDMKRUBMHLWXFH-UHFFFAOYSA-N
MW321.80 g/mol
LogP5.33
Rot. Bonds5

About 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine

2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine (PubChem CID 19597984) has the molecular formula C14H15ClF3NS and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine.

Molecular Properties

Compound Name2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine
PubChem CID19597984
Molecular FormulaC14H15ClF3NS
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine
SMILESNCC(CCCC(F)(F)F)c1c(Cl)sc2ccccc12
InChIInChI=1S/C14H15ClF3NS/c15-13-12(10-5-1-2-6-11(10)20-13)9(8-19)4-3-7-14(16,17)18/h1-2,5-6,9H,3-4,7-8,19H2
InChIKeyHDMKRUBMHLWXFH-UHFFFAOYSA-N
XLogP5.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.80
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
The IUPAC name of 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine (CID 19597984) is 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine.
What is the SMILES notation for 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
The canonical SMILES for 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine is NCC(CCCC(F)(F)F)c1c(Cl)sc2ccccc12.
What is the InChIKey of 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
The InChIKey is HDMKRUBMHLWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NS/c15-13-12(10-5-1-2-6-11(10)20-13)9(8-19)4-3-7-14(16,17)18/h1-2,5-6,9H,3-4,7-8,19H2.
What are the key properties of 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine has a molecular weight of 321.80 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine is sourced from PubChem (CID 19597984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).