1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone

C9H11F2NO — CID 126598081

IUPAC1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone
SMILESC#CC1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H11F2NO/c1-2-7-3-5-12(6-4-7)9(13)8(10)11/h1,7-8H,3-6H2
InChIKeyVXRNONKHGZVVOV-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.12
Rot. Bonds1

About 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone

1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone (PubChem CID 126598081) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone
PubChem CID126598081
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone
SMILESC#CC1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H11F2NO/c1-2-7-3-5-12(6-4-7)9(13)8(10)11/h1,7-8H,3-6H2
InChIKeyVXRNONKHGZVVOV-UHFFFAOYSA-N
XLogP1.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 126598063
1-(4-ethynylpiperidin-1-yl)propan-1-one
CID 138985920
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
N-cyclopropyl-4-ethynylpiperidine-1-carboxamide
CID 146020273
1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone
CID 103514259
2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxyacetic acid
CID 103513307
2,2-difluoro-1-(3-methylazetidin-1-yl)ethanone
CID 131153900
3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid
CID 155212242
1-(3,5-dimethylpiperidin-1-yl)-2,2-difluoroethanone
CID 103600565
1-(2,2-difluoroacetyl)-3-fluoropyrrolidine-3-carbonitrile
CID 131084206
4-ethynyl-1-piperidin-1-ylsulfonylpiperidine
CID 165436307
2,2-difluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 103514154

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone (CID 126598081) is 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone is C#CC1CCN(C(=O)C(F)F)CC1.
What is the InChIKey of 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone?
The InChIKey is VXRNONKHGZVVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-2-7-3-5-12(6-4-7)9(13)8(10)11/h1,7-8H,3-6H2.
What are the key properties of 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone?
1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone has a molecular weight of 187.19 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone is sourced from PubChem (CID 126598081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).