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

C14H20F3NO — CID 58691714

IUPAC3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
SMILESCC(C)C1=CCC2C1CCCN2C(=O)CC(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-9(2)10-5-6-12-11(10)4-3-7-18(12)13(19)8-14(15,16)17/h5,9,11-12H,3-4,6-8H2,1-2H3
InChIKeyRYRCBSCNNLHVMD-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.53
Rot. Bonds2

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

3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one (PubChem CID 58691714) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
PubChem CID58691714
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
SMILESCC(C)C1=CCC2C1CCCN2C(=O)CC(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-9(2)10-5-6-12-11(10)4-3-7-18(12)13(19)8-14(15,16)17/h5,9,11-12H,3-4,6-8H2,1-2H3
InChIKeyRYRCBSCNNLHVMD-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.53
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-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one (CID 58691714) is 3,3,3-trifluoro-1-(5-propan-2-yl-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-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one is CC(C)C1=CCC2C1CCCN2C(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
The InChIKey is RYRCBSCNNLHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-9(2)10-5-6-12-11(10)4-3-7-18(12)13(19)8-14(15,16)17/h5,9,11-12H,3-4,6-8H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one?
3,3,3-trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one has a molecular weight of 275.31 g/mol, XLogP of 3.53, 2 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-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one is sourced from PubChem (CID 58691714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).