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

C15H13ClF3NS — CID 81233707

IUPAC2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)c1cccc(CNC2CCc3sc(Cl)cc32)c1
InChIInChI=1S/C15H13ClF3NS/c16-14-7-11-12(4-5-13(11)21-14)20-8-9-2-1-3-10(6-9)15(17,18)19/h1-3,6-7,12,20H,4-5,8H2
InChIKeyCVYCJGYWSLKGRR-UHFFFAOYSA-N
MW331.79 g/mol
LogP5.20
Rot. Bonds3

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

2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81233707) has the molecular formula C15H13ClF3NS and a molecular weight of 331.79 g/mol. Its IUPAC name is 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81233707
Molecular FormulaC15H13ClF3NS
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC Name2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)c1cccc(CNC2CCc3sc(Cl)cc32)c1
InChIInChI=1S/C15H13ClF3NS/c16-14-7-11-12(4-5-13(11)21-14)20-8-9-2-1-3-10(6-9)15(17,18)19/h1-3,6-7,12,20H,4-5,8H2
InChIKeyCVYCJGYWSLKGRR-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.79
LogP ≤ 55.20
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-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81233707) is 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is FC(F)(F)c1cccc(CNC2CCc3sc(Cl)cc32)c1.
What is the InChIKey of 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is CVYCJGYWSLKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NS/c16-14-7-11-12(4-5-13(11)21-14)20-8-9-2-1-3-10(6-9)15(17,18)19/h1-3,6-7,12,20H,4-5,8H2.
What are the key properties of 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 331.79 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81233707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).