2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine

C13H19F2NS — CID 106664695

IUPAC2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine
SMILESCC1CC(C)(C)c2scc(CNCC(F)F)c21
InChIInChI=1S/C13H19F2NS/c1-8-4-13(2,3)12-11(8)9(7-17-12)5-16-6-10(14)15/h7-8,10,16H,4-6H2,1-3H3
InChIKeyLUBLHGPUCKLRJA-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.89
Rot. Bonds4

About 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine

2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine (PubChem CID 106664695) has the molecular formula C13H19F2NS and a molecular weight of 259.36 g/mol. Its IUPAC name is 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine
PubChem CID106664695
Molecular FormulaC13H19F2NS
Molecular Weight259.36 g/mol
Exact Mass259.12
IUPAC Name2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine
SMILESCC1CC(C)(C)c2scc(CNCC(F)F)c21
InChIInChI=1S/C13H19F2NS/c1-8-4-13(2,3)12-11(8)9(7-17-12)5-16-6-10(14)15/h7-8,10,16H,4-6H2,1-3H3
InChIKeyLUBLHGPUCKLRJA-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine?
The IUPAC name of 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine (CID 106664695) is 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine is CC1CC(C)(C)c2scc(CNCC(F)F)c21.
What is the InChIKey of 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine?
The InChIKey is LUBLHGPUCKLRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-8-4-13(2,3)12-11(8)9(7-17-12)5-16-6-10(14)15/h7-8,10,16H,4-6H2,1-3H3.
What are the key properties of 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine?
2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine has a molecular weight of 259.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 106664695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).