2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C17H19ClFNS — CID 81233740

IUPAC2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCC(C)C(NC1CCc2sc(Cl)cc21)c1ccc(F)cc1
InChIInChI=1S/C17H19ClFNS/c1-10(2)17(11-3-5-12(19)6-4-11)20-14-7-8-15-13(14)9-16(18)21-15/h3-6,9-10,14,17,20H,7-8H2,1-2H3
InChIKeyKKWGEXSTSTXMOT-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.51
Rot. Bonds4

About 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81233740) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81233740
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC Name2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCC(C)C(NC1CCc2sc(Cl)cc21)c1ccc(F)cc1
InChIInChI=1S/C17H19ClFNS/c1-10(2)17(11-3-5-12(19)6-4-11)20-14-7-8-15-13(14)9-16(18)21-15/h3-6,9-10,14,17,20H,7-8H2,1-2H3
InChIKeyKKWGEXSTSTXMOT-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81233740) is 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is CC(C)C(NC1CCc2sc(Cl)cc21)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is KKWGEXSTSTXMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-10(2)17(11-3-5-12(19)6-4-11)20-14-7-8-15-13(14)9-16(18)21-15/h3-6,9-10,14,17,20H,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 323.86 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81233740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).