1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C21H33F3N2O2 — CID 178013319

IUPAC1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(F)C1.C=CC(=O)N1CCC(CC)C(F)(F)C1
InChIInChI=1S/C11H18FNO.C10H15F2NO/c1-4-11(14)13-6-5-9(8(2)3)10(12)7-13;1-3-8-5-6-13(9(14)4-2)7-10(8,11)12/h4,8-10H,1,5-7H2,2-3H3;4,8H,2-3,5-7H2,1H3
InChIKeySLAQLBABVBHEBG-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.08
Rot. Bonds4

About 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 178013319) has the molecular formula C21H33F3N2O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID178013319
Molecular FormulaC21H33F3N2O2
Molecular Weight402.50 g/mol
Exact Mass402.25
IUPAC Name1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(F)C1.C=CC(=O)N1CCC(CC)C(F)(F)C1
InChIInChI=1S/C11H18FNO.C10H15F2NO/c1-4-11(14)13-6-5-9(8(2)3)10(12)7-13;1-3-8-5-6-13(9(14)4-2)7-10(8,11)12/h4,8-10H,1,5-7H2,2-3H3;4,8H,2-3,5-7H2,1H3
InChIKeySLAQLBABVBHEBG-UHFFFAOYSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.08
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

ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
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-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane
CID 156733263
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
ethane;N-(1-prop-2-enoylpyrrolidin-3-yl)propanamide
CID 176702681
2-(1-but-1-en-2-yl-3,3-difluoropiperidin-4-yl)acetic acid
CID 162730153
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 147998852
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
1-[3-[4-(2-hydroxypropyl)piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 154876937
1-(4,4-dimethylpiperidin-1-yl)prop-2-en-1-one;ethane;propane
CID 167457745

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 178013319) is 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C(C)C)C(F)C1.C=CC(=O)N1CCC(CC)C(F)(F)C1.
What is the InChIKey of 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is SLAQLBABVBHEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO.C10H15F2NO/c1-4-11(14)13-6-5-9(8(2)3)10(12)7-13;1-3-8-5-6-13(9(14)4-2)7-10(8,11)12/h4,8-10H,1,5-7H2,2-3H3;4,8H,2-3,5-7H2,1H3.
What are the key properties of 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 402.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 178013319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).