1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone

C13H21F2NO2 — CID 126833755

IUPAC1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C13H21F2NO2/c1-2-3-4-9-18-10-12(17)16-7-5-11(6-8-16)13(14)15/h2-10H2,1H3
InChIKeyIDZZFWPYRLDXHK-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone

1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone (PubChem CID 126833755) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone.

Molecular Properties

Compound Name1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone
PubChem CID126833755
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C13H21F2NO2/c1-2-3-4-9-18-10-12(17)16-7-5-11(6-8-16)13(14)15/h2-10H2,1H3
InChIKeyIDZZFWPYRLDXHK-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-pentoxyethanone
CID 119517006
2-fluoro-2-[1-(2-pentoxyacetyl)piperidin-4-yl]acetamide
CID 127267487
1-[4-(methylamino)piperidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 119560030
1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone
CID 126833813
1-(5-chloro-3,6-dihydro-2H-pyridin-1-yl)-2-pentoxyethanone
CID 126834278
1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-2-pentoxyethanone
CID 126799742
1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone
CID 126842122
3-pentoxy-1-piperazin-1-ylpropan-1-one
CID 62544248
3-methyl-1-(2-pentoxyacetyl)azetidine-3-carboxamide
CID 126820006
1-[3-(methoxymethyl)azetidin-1-yl]-2-pentoxyethanone
CID 126837154
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
CID 119635204
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120952187

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone?
The IUPAC name of 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone (CID 126833755) is 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone.
What is the SMILES notation for 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone?
The canonical SMILES for 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone is CCCCCOCC(=O)N1CCC(=C(F)F)CC1.
What is the InChIKey of 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone?
The InChIKey is IDZZFWPYRLDXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-2-3-4-9-18-10-12(17)16-7-5-11(6-8-16)13(14)15/h2-10H2,1H3.
What are the key properties of 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone?
1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone has a molecular weight of 261.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone is sourced from PubChem (CID 126833755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).