2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine

C14H15ClF3NS — CID 19597993

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine
SMILESNCC(CCCC(F)(F)F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C14H15ClF3NS/c15-10-3-4-13-11(6-10)12(8-20-13)9(7-19)2-1-5-14(16,17)18/h3-4,6,8-9H,1-2,5,7,19H2
InChIKeyNCRCDSDGQYPIPS-UHFFFAOYSA-N
MW321.80 g/mol
LogP5.33
Rot. Bonds5

About 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine

2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine (PubChem CID 19597993) has the molecular formula C14H15ClF3NS and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine
PubChem CID19597993
Molecular FormulaC14H15ClF3NS
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine
SMILESNCC(CCCC(F)(F)F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C14H15ClF3NS/c15-10-3-4-13-11(6-10)12(8-20-13)9(7-19)2-1-5-14(16,17)18/h3-4,6,8-9H,1-2,5,7,19H2
InChIKeyNCRCDSDGQYPIPS-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-(5-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-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine (CID 19597993) is 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine is NCC(CCCC(F)(F)F)c1csc2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
The InChIKey is NCRCDSDGQYPIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NS/c15-10-3-4-13-11(6-10)12(8-20-13)9(7-19)2-1-5-14(16,17)18/h3-4,6,8-9H,1-2,5,7,19H2.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine?
2-(5-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-(5-chloro-1-benzothiophen-3-yl)-6,6,6-trifluorohexan-1-amine is sourced from PubChem (CID 19597993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).