2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one

C14H17F2NO2 — CID 169100229

IUPAC2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one
SMILESCNC1(c2cccc(F)c2F)CCCC(C)(O)C1=O
InChIInChI=1S/C14H17F2NO2/c1-13(19)7-4-8-14(17-2,12(13)18)9-5-3-6-10(15)11(9)16/h3,5-6,17,19H,4,7-8H2,1-2H3
InChIKeyNFUGIWYXUUNYDG-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.88
Rot. Bonds2

About 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one

2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one (PubChem CID 169100229) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one
PubChem CID169100229
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one
SMILESCNC1(c2cccc(F)c2F)CCCC(C)(O)C1=O
InChIInChI=1S/C14H17F2NO2/c1-13(19)7-4-8-14(17-2,12(13)18)9-5-3-6-10(15)11(9)16/h3,5-6,17,19H,4,7-8H2,1-2H3
InChIKeyNFUGIWYXUUNYDG-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
The IUPAC name of 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one (CID 169100229) is 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one.
What is the SMILES notation for 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
The canonical SMILES for 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one is CNC1(c2cccc(F)c2F)CCCC(C)(O)C1=O.
What is the InChIKey of 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
The InChIKey is NFUGIWYXUUNYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-13(19)7-4-8-14(17-2,12(13)18)9-5-3-6-10(15)11(9)16/h3,5-6,17,19H,4,7-8H2,1-2H3.
What are the key properties of 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one has a molecular weight of 269.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 169100229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).