3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one

C12H16F3NO — CID 71221243

IUPAC3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
SMILESCC1=CCC2C1CCCN2C(=O)CC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-8-4-5-10-9(8)3-2-6-16(10)11(17)7-12(13,14)15/h4,9-10H,2-3,5-7H2,1H3
InChIKeyDUIRGQZXIHFTDS-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.90
Rot. Bonds1

About 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one

3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one (PubChem CID 71221243) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
PubChem CID71221243
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
SMILESCC1=CCC2C1CCCN2C(=O)CC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-8-4-5-10-9(8)3-2-6-16(10)11(17)7-12(13,14)15/h4,9-10H,2-3,5-7H2,1H3
InChIKeyDUIRGQZXIHFTDS-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one (CID 71221243) is 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one is CC1=CCC2C1CCCN2C(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
The InChIKey is DUIRGQZXIHFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8-4-5-10-9(8)3-2-6-16(10)11(17)7-12(13,14)15/h4,9-10H,2-3,5-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one has a molecular weight of 247.26 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one is sourced from PubChem (CID 71221243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).