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

C14H12Cl2FNS — CID 107363949

IUPAC2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(Cl)cc(NC2CCCc3sc(Cl)cc32)c1
InChIInChI=1S/C14H12Cl2FNS/c15-8-4-9(17)6-10(5-8)18-12-2-1-3-13-11(12)7-14(16)19-13/h4-7,12,18H,1-3H2
InChIKeyUBETUFCZNYTQER-UHFFFAOYSA-N
MW316.23 g/mol
LogP5.68
Rot. Bonds2

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

2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 107363949) has the molecular formula C14H12Cl2FNS and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID107363949
Molecular FormulaC14H12Cl2FNS
Molecular Weight316.23 g/mol
Exact Mass315.01
IUPAC Name2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(Cl)cc(NC2CCCc3sc(Cl)cc32)c1
InChIInChI=1S/C14H12Cl2FNS/c15-8-4-9(17)6-10(5-8)18-12-2-1-3-13-11(12)7-14(16)19-13/h4-7,12,18H,1-3H2
InChIKeyUBETUFCZNYTQER-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 107363949) is 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1cc(Cl)cc(NC2CCCc3sc(Cl)cc32)c1.
What is the InChIKey of 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is UBETUFCZNYTQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNS/c15-8-4-9(17)6-10(5-8)18-12-2-1-3-13-11(12)7-14(16)19-13/h4-7,12,18H,1-3H2.
What are the key properties of 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 316.23 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 107363949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).