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

C15H13ClF3NS — CID 81246124

IUPAC2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)c1ccc(CNC2CCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClF3NS/c16-14-7-11-12(5-6-13(11)21-14)20-8-9-1-3-10(4-2-9)15(17,18)19/h1-4,7,12,20H,5-6,8H2
InChIKeyKVXOTGCKQZKFEQ-UHFFFAOYSA-N
MW331.79 g/mol
LogP5.20
Rot. Bonds3

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

2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81246124) has the molecular formula C15H13ClF3NS and a molecular weight of 331.79 g/mol. Its IUPAC name is 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81246124
Molecular FormulaC15H13ClF3NS
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC Name2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)c1ccc(CNC2CCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClF3NS/c16-14-7-11-12(5-6-13(11)21-14)20-8-9-1-3-10(4-2-9)15(17,18)19/h1-4,7,12,20H,5-6,8H2
InChIKeyKVXOTGCKQZKFEQ-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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Related Compounds

CID 3533876
CID 3533876
CID 5100237
CID 5100237
CID 28474157
CID 28474157
CID 28570955
CID 28570955
CID 28577055
CID 28577055
CID 28581679
CID 28581679
CID 28582416
CID 28582416
CID 28582643
CID 28582643
CID 28623619
CID 28623619
CID 28623621
CID 28623621
CID 28683186
CID 28683186
CID 28683188
CID 28683188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81246124) is 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is FC(F)(F)c1ccc(CNC2CCc3sc(Cl)cc32)cc1.
What is the InChIKey of 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is KVXOTGCKQZKFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NS/c16-14-7-11-12(5-6-13(11)21-14)20-8-9-1-3-10(4-2-9)15(17,18)19/h1-4,7,12,20H,5-6,8H2.
What are the key properties of 2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81246124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).