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

C14H18ClF2NO2 — CID 169100300

IUPAC2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
SMILESCNC1(c2cccc(F)c2F)CCCC(C)(O)C1=O.Cl
InChIInChI=1S/C14H17F2NO2.ClH/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;1H
InChIKeyFZDIZESVYWTUIG-UHFFFAOYSA-N
MW305.75 g/mol
LogP2.31
Rot. Bonds2

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

2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride (PubChem CID 169100300) has the molecular formula C14H18ClF2NO2 and a molecular weight of 305.75 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
PubChem CID169100300
Molecular FormulaC14H18ClF2NO2
Molecular Weight305.75 g/mol
Exact Mass305.10
IUPAC Name2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
SMILESCNC1(c2cccc(F)c2F)CCCC(C)(O)C1=O.Cl
InChIInChI=1S/C14H17F2NO2.ClH/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;1H
InChIKeyFZDIZESVYWTUIG-UHFFFAOYSA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 52.31
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;hydrochloride?
The IUPAC name of 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride (CID 169100300) is 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride is CNC1(c2cccc(F)c2F)CCCC(C)(O)C1=O.Cl.
What is the InChIKey of 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride?
The InChIKey is FZDIZESVYWTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2.ClH/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;1H.
What are the key properties of 2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride?
2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride has a molecular weight of 305.75 g/mol, XLogP of 2.31, 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;hydrochloride is sourced from PubChem (CID 169100300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).