1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone

C14H19F2NO2 — CID 162558867

IUPAC1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CC=C(C(=O)N2CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H19F2NO2/c1-10(18)11-2-4-12(5-3-11)13(19)17-8-6-14(15,16)7-9-17/h4,11H,2-3,5-9H2,1H3/t11-/m1/s1
InChIKeyDJPIKUYETXUMOT-LLVKDONJSA-N
MW271.31 g/mol
LogP2.56
Rot. Bonds2

About 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone

1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 162558867) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone
PubChem CID162558867
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CC=C(C(=O)N2CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H19F2NO2/c1-10(18)11-2-4-12(5-3-11)13(19)17-8-6-14(15,16)7-9-17/h4,11H,2-3,5-9H2,1H3/t11-/m1/s1
InChIKeyDJPIKUYETXUMOT-LLVKDONJSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone (CID 162558867) is 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone is CC(=O)[C@@H]1CC=C(C(=O)N2CCC(F)(F)CC2)CC1.
What is the InChIKey of 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is DJPIKUYETXUMOT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-10(18)11-2-4-12(5-3-11)13(19)17-8-6-14(15,16)7-9-17/h4,11H,2-3,5-9H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone?
1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 271.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 162558867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).