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

C14H10BrClF3NS — CID 81234498

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)c1cc(NC2CCc3sc(Cl)cc32)ccc1Br
InChIInChI=1S/C14H10BrClF3NS/c15-10-2-1-7(5-9(10)14(17,18)19)20-11-3-4-12-8(11)6-13(16)21-12/h1-2,5-6,11,20H,3-4H2
InChIKeyBDESHLOTMFCUEB-UHFFFAOYSA-N
MW396.66 g/mol
LogP6.28
Rot. Bonds2

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81234498) has the molecular formula C14H10BrClF3NS and a molecular weight of 396.66 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81234498
Molecular FormulaC14H10BrClF3NS
Molecular Weight396.66 g/mol
Exact Mass394.94
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)c1cc(NC2CCc3sc(Cl)cc32)ccc1Br
InChIInChI=1S/C14H10BrClF3NS/c15-10-2-1-7(5-9(10)14(17,18)19)20-11-3-4-12-8(11)6-13(16)21-12/h1-2,5-6,11,20H,3-4H2
InChIKeyBDESHLOTMFCUEB-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 56.28
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-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81234498) is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is FC(F)(F)c1cc(NC2CCc3sc(Cl)cc32)ccc1Br.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is BDESHLOTMFCUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3NS/c15-10-2-1-7(5-9(10)14(17,18)19)20-11-3-4-12-8(11)6-13(16)21-12/h1-2,5-6,11,20H,3-4H2.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 396.66 g/mol, XLogP of 6.28, 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-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81234498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).