2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H12BrClFNS — CID 82686160

IUPAC2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(NC2CCCc3sc(Br)cc32)cc1Cl
InChIInChI=1S/C14H12BrClFNS/c15-14-7-9-12(2-1-3-13(9)19-14)18-8-4-5-11(17)10(16)6-8/h4-7,12,18H,1-3H2
InChIKeyGPJJJDHGPALYSR-UHFFFAOYSA-N
MW360.68 g/mol
LogP5.79
Rot. Bonds2

About 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686160) has the molecular formula C14H12BrClFNS and a molecular weight of 360.68 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686160
Molecular FormulaC14H12BrClFNS
Molecular Weight360.68 g/mol
Exact Mass358.95
IUPAC Name2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(NC2CCCc3sc(Br)cc32)cc1Cl
InChIInChI=1S/C14H12BrClFNS/c15-14-7-9-12(2-1-3-13(9)19-14)18-8-4-5-11(17)10(16)6-8/h4-7,12,18H,1-3H2
InChIKeyGPJJJDHGPALYSR-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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686160) is 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1ccc(NC2CCCc3sc(Br)cc32)cc1Cl.
What is the InChIKey of 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is GPJJJDHGPALYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNS/c15-14-7-9-12(2-1-3-13(9)19-14)18-8-4-5-11(17)10(16)6-8/h4-7,12,18H,1-3H2.
What are the key properties of 2-bromo-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(3-chloro-4-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-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).