1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone

C14H14F3NO — CID 87305684

IUPAC1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@@H]2c3ccccc3C[C@@H]21)C(F)(F)F
InChIInChI=1S/C14H14F3NO/c15-14(16,17)13(19)18-7-3-6-11-10-5-2-1-4-9(10)8-12(11)18/h1-2,4-5,11-12H,3,6-8H2/t11-,12+/m1/s1
InChIKeyRKFHCVVZEYJHGO-NEPJUHHUSA-N
MW269.27 g/mol
LogP2.88
Rot. Bonds

About 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone

1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87305684) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87305684
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@@H]2c3ccccc3C[C@@H]21)C(F)(F)F
InChIInChI=1S/C14H14F3NO/c15-14(16,17)13(19)18-7-3-6-11-10-5-2-1-4-9(10)8-12(11)18/h1-2,4-5,11-12H,3,6-8H2/t11-,12+/m1/s1
InChIKeyRKFHCVVZEYJHGO-NEPJUHHUSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone (CID 87305684) is 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC[C@@H]2c3ccccc3C[C@@H]21)C(F)(F)F.
What is the InChIKey of 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RKFHCVVZEYJHGO-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H14F3NO/c15-14(16,17)13(19)18-7-3-6-11-10-5-2-1-4-9(10)8-12(11)18/h1-2,4-5,11-12H,3,6-8H2/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 269.27 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87305684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).