N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C13H9BrClF2NS — CID 81251835

IUPACN-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFc1cc(F)c(NC2CCc3sc(Cl)cc32)c(Br)c1
InChIInChI=1S/C13H9BrClF2NS/c14-8-3-6(16)4-9(17)13(8)18-10-1-2-11-7(10)5-12(15)19-11/h3-5,10,18H,1-2H2
InChIKeyCIKXMKSSCXYYSR-UHFFFAOYSA-N
MW364.64 g/mol
LogP5.54
Rot. Bonds2

About N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81251835) has the molecular formula C13H9BrClF2NS and a molecular weight of 364.64 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81251835
Molecular FormulaC13H9BrClF2NS
Molecular Weight364.64 g/mol
Exact Mass362.93
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFc1cc(F)c(NC2CCc3sc(Cl)cc32)c(Br)c1
InChIInChI=1S/C13H9BrClF2NS/c14-8-3-6(16)4-9(17)13(8)18-10-1-2-11-7(10)5-12(15)19-11/h3-5,10,18H,1-2H2
InChIKeyCIKXMKSSCXYYSR-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81251835) is N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is Fc1cc(F)c(NC2CCc3sc(Cl)cc32)c(Br)c1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is CIKXMKSSCXYYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2NS/c14-8-3-6(16)4-9(17)13(8)18-10-1-2-11-7(10)5-12(15)19-11/h3-5,10,18H,1-2H2.
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 364.64 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81251835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).