1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one

C17H23F2NO2 — CID 45238956

IUPAC1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H23F2NO2/c1-22-10-8-17(21)20-9-2-3-14(12-20)5-4-13-6-7-15(18)16(19)11-13/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyJNVBTDATTADHAY-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.17
Rot. Bonds6

About 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 45238956) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID45238956
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H23F2NO2/c1-22-10-8-17(21)20-9-2-3-14(12-20)5-4-13-6-7-15(18)16(19)11-13/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyJNVBTDATTADHAY-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

AI3-37157
CID 760213
AI3-37156
CID 897567
Piperidine, N-acetyl-4-benzyl-
CID 299608
1-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 21133880
4,4,4-trifluoro-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
CID 23723278
N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,N',N'-trimethylsuccinamide
CID 23723826
1-(4-Benzylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 897795
1-(4-Benzylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 1546818
SMARt751
CID 90254017
1-(4-Benzylpiperidin-1-yl)-2-ethoxyethanone
CID 2163066
N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-butenamide
CID 23724009
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one (CID 45238956) is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is JNVBTDATTADHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-22-10-8-17(21)20-9-2-3-14(12-20)5-4-13-6-7-15(18)16(19)11-13/h6-7,11,14H,2-5,8-10,12H2,1H3.
What are the key properties of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one?
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 311.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 45238956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).