1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone

C14H17F2NO2 — CID 154545807

IUPAC1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone
SMILESCC(=O)[C@@H]1CCCN1C(=O)C(F)(F)C1=CC=CCC1
InChIInChI=1S/C14H17F2NO2/c1-10(18)12-8-5-9-17(12)13(19)14(15,16)11-6-3-2-4-7-11/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1
InChIKeyAAYONVJPHSJDLC-LBPRGKRZSA-N
MW269.29 g/mol
LogP2.48
Rot. Bonds3

About 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone

1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone (PubChem CID 154545807) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone
PubChem CID154545807
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone
SMILESCC(=O)[C@@H]1CCCN1C(=O)C(F)(F)C1=CC=CCC1
InChIInChI=1S/C14H17F2NO2/c1-10(18)12-8-5-9-17(12)13(19)14(15,16)11-6-3-2-4-7-11/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1
InChIKeyAAYONVJPHSJDLC-LBPRGKRZSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone?
The IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone (CID 154545807) is 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone.
What is the SMILES notation for 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone?
The canonical SMILES for 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone is CC(=O)[C@@H]1CCCN1C(=O)C(F)(F)C1=CC=CCC1.
What is the InChIKey of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone?
The InChIKey is AAYONVJPHSJDLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-10(18)12-8-5-9-17(12)13(19)14(15,16)11-6-3-2-4-7-11/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone?
1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone has a molecular weight of 269.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone is sourced from PubChem (CID 154545807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).