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

C14H12BrClFNS — CID 82689783

IUPACN-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(NC2CCCc3sc(Cl)cc32)ccc1Br
InChIInChI=1S/C14H12BrClFNS/c15-10-5-4-8(6-11(10)17)18-12-2-1-3-13-9(12)7-14(16)19-13/h4-7,12,18H,1-3H2
InChIKeySDWLLWSRRHEOHA-UHFFFAOYSA-N
MW360.68 g/mol
LogP5.79
Rot. Bonds2

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

N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689783) has the molecular formula C14H12BrClFNS and a molecular weight of 360.68 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689783
Molecular FormulaC14H12BrClFNS
Molecular Weight360.68 g/mol
Exact Mass358.95
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(NC2CCCc3sc(Cl)cc32)ccc1Br
InChIInChI=1S/C14H12BrClFNS/c15-10-5-4-8(6-11(10)17)18-12-2-1-3-13-9(12)7-14(16)19-13/h4-7,12,18H,1-3H2
InChIKeySDWLLWSRRHEOHA-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 N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689783) is N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1cc(NC2CCCc3sc(Cl)cc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SDWLLWSRRHEOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNS/c15-10-5-4-8(6-11(10)17)18-12-2-1-3-13-9(12)7-14(16)19-13/h4-7,12,18H,1-3H2.
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(4-bromo-3-fluorophenyl)-2-chloro-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 N-(4-bromo-3-fluorophenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).