2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H13ClFNS — CID 82686846

IUPAC2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccccc1NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H13ClFNS/c15-14-8-9-11(6-3-7-13(9)18-14)17-12-5-2-1-4-10(12)16/h1-2,4-5,8,11,17H,3,6-7H2
InChIKeySSEOUVZJJDTTAJ-UHFFFAOYSA-N
MW281.78 g/mol
LogP5.03
Rot. Bonds2

About 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686846) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686846
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccccc1NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H13ClFNS/c15-14-8-9-11(6-3-7-13(9)18-14)17-12-5-2-1-4-10(12)16/h1-2,4-5,8,11,17H,3,6-7H2
InChIKeySSEOUVZJJDTTAJ-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.78
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-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-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686846) is 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1ccccc1NC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SSEOUVZJJDTTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c15-14-8-9-11(6-3-7-13(9)18-14)17-12-5-2-1-4-10(12)16/h1-2,4-5,8,11,17H,3,6-7H2.
What are the key properties of 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 281.78 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).