1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one

C13H17F2NO2 — CID 177205822

IUPAC1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one
SMILESCC1CNCC(=O)C1.COc1cccc(F)c1F
InChIInChI=1S/C7H6F2O.C6H11NO/c1-10-6-4-2-3-5(8)7(6)9;1-5-2-6(8)4-7-3-5/h2-4H,1H3;5,7H,2-4H2,1H3
InChIKeyXGWIHADDLPTSJI-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.16
Rot. Bonds1

About 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one

1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one (PubChem CID 177205822) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one
PubChem CID177205822
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one
SMILESCC1CNCC(=O)C1.COc1cccc(F)c1F
InChIInChI=1S/C7H6F2O.C6H11NO/c1-10-6-4-2-3-5(8)7(6)9;1-5-2-6(8)4-7-3-5/h2-4H,1H3;5,7H,2-4H2,1H3
InChIKeyXGWIHADDLPTSJI-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
CID 171794666
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CID 104826149
1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
CID 178082904
1,2-difluoro-3-methoxybenzene;ethane;5-methyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
CID 166161169
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CID 169498266
4-[(2-fluoro-6-methoxyphenyl)methyl]piperidine
CID 83809598
1,2-difluoro-3-(2-methoxyphenyl)benzene
CID 57230342
(3S)-3-(2,3-difluorophenoxy)pyrrolidine
CID 94987117
2-(2,3-difluorophenyl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 120735387
1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one
CID 176996456
2-[(2-fluoro-3-methoxyphenyl)methyl]-5-methylpiperidine
CID 82810757
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CID 82811035

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one (CID 177205822) is 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one is CC1CNCC(=O)C1.COc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one?
The InChIKey is XGWIHADDLPTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O.C6H11NO/c1-10-6-4-2-3-5(8)7(6)9;1-5-2-6(8)4-7-3-5/h2-4H,1H3;5,7H,2-4H2,1H3.
What are the key properties of 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one?
1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one has a molecular weight of 257.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one is sourced from PubChem (CID 177205822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).