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

C14H12BrClFNS — CID 82689871

IUPAC2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(Cl)ccc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H12BrClFNS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-5-4-8(16)6-10(12)17/h4-7,11,18H,1-3H2
InChIKeyGTPNZJVVQHHFML-UHFFFAOYSA-N
MW360.68 g/mol
LogP5.79
Rot. Bonds2

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

2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689871) has the molecular formula C14H12BrClFNS and a molecular weight of 360.68 g/mol. Its IUPAC name is 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689871
Molecular FormulaC14H12BrClFNS
Molecular Weight360.68 g/mol
Exact Mass358.95
IUPAC Name2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(Cl)ccc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H12BrClFNS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-5-4-8(16)6-10(12)17/h4-7,11,18H,1-3H2
InChIKeyGTPNZJVVQHHFML-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(4-chloro-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-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689871) is 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1cc(Cl)ccc1NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is GTPNZJVVQHHFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-5-4-8(16)6-10(12)17/h4-7,11,18H,1-3H2.
What are the key properties of 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 360.68 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).