1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one

C14H20F2N2O2 — CID 178013346

IUPAC1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=O)N2CCC(C)CC2)(C(F)F)C1
InChIInChI=1S/C14H20F2N2O2/c1-3-11(19)18-8-14(9-18,12(15)16)13(20)17-6-4-10(2)5-7-17/h3,10,12H,1,4-9H2,2H3
InChIKeyCHKYTHMYGRYHSX-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.52
Rot. Bonds3

About 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one

1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 178013346) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID178013346
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=O)N2CCC(C)CC2)(C(F)F)C1
InChIInChI=1S/C14H20F2N2O2/c1-3-11(19)18-8-14(9-18,12(15)16)13(20)17-6-4-10(2)5-7-17/h3,10,12H,1,4-9H2,2H3
InChIKeyCHKYTHMYGRYHSX-UHFFFAOYSA-N
XLogP1.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.52
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

(4-methylpiperidin-1-yl)-(3-propan-2-yloxetan-3-yl)methanone
CID 166255969
1-[2-methyl-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 178013456
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-[3-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 176981883
1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
CID 166406902
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887332
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 147998852
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane
CID 156733263
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one (CID 178013346) is 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C(=O)N2CCC(C)CC2)(C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is CHKYTHMYGRYHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-3-11(19)18-8-14(9-18,12(15)16)13(20)17-6-4-10(2)5-7-17/h3,10,12H,1,4-9H2,2H3.
What are the key properties of 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 286.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178013346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).