1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane

C12H21F2NO2 — CID 164539268

IUPAC1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCCC(OC(C)(F)F)C1.CC
InChIInChI=1S/C10H15F2NO2.C2H6/c1-3-9(14)13-6-4-5-8(7-13)15-10(2,11)12;1-2/h3,8H,1,4-7H2,2H3;1-2H3
InChIKeyQZBFLMXWIZNHSZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.82
Rot. Bonds3

About 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane

1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 164539268) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane
PubChem CID164539268
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCCC(OC(C)(F)F)C1.CC
InChIInChI=1S/C10H15F2NO2.C2H6/c1-3-9(14)13-6-4-5-8(7-13)15-10(2,11)12;1-2/h3,8H,1,4-7H2,2H3;1-2H3
InChIKeyQZBFLMXWIZNHSZ-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-prop-2-enoylpiperidin-3-yl) ethanesulfonate
CID 175033665
tert-butyl (3R)-3-(trifluoromethoxy)piperidine-1-carboxylate
CID 97109495
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481
tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
CID 163505560
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
CID 166406902
1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
CID 146367286
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
1-[3-[ethyl(methyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 155030706
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane (CID 164539268) is 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCCC(OC(C)(F)F)C1.CC.
What is the InChIKey of 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is QZBFLMXWIZNHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO2.C2H6/c1-3-9(14)13-6-4-5-8(7-13)15-10(2,11)12;1-2/h3,8H,1,4-7H2,2H3;1-2H3.
What are the key properties of 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane?
1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 249.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 164539268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).