N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C13H10BrClFNS — CID 81252304

IUPACN-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFc1cc(NC2CCc3sc(Cl)cc32)ccc1Br
InChIInChI=1S/C13H10BrClFNS/c14-9-2-1-7(5-10(9)16)17-11-3-4-12-8(11)6-13(15)18-12/h1-2,5-6,11,17H,3-4H2
InChIKeyNFXUECJXNAOYFO-UHFFFAOYSA-N
MW346.65 g/mol
LogP5.40
Rot. Bonds2

About N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81252304) has the molecular formula C13H10BrClFNS and a molecular weight of 346.65 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81252304
Molecular FormulaC13H10BrClFNS
Molecular Weight346.65 g/mol
Exact Mass344.94
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFc1cc(NC2CCc3sc(Cl)cc32)ccc1Br
InChIInChI=1S/C13H10BrClFNS/c14-9-2-1-7(5-10(9)16)17-11-3-4-12-8(11)6-13(15)18-12/h1-2,5-6,11,17H,3-4H2
InChIKeyNFXUECJXNAOYFO-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 55.40
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-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81252304) is N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is Fc1cc(NC2CCc3sc(Cl)cc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is NFXUECJXNAOYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNS/c14-9-2-1-7(5-10(9)16)17-11-3-4-12-8(11)6-13(15)18-12/h1-2,5-6,11,17H,3-4H2.
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 346.65 g/mol, XLogP of 5.40, 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-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81252304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).