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

C14H17F2NO2 — CID 169100283

IUPACcis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one
SMILESCN[C@@]1(c2cccc(F)c2F)CCC[C@](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/t13-,14+/m0/s1
InChIKeyNFUGIWYXUUNYDG-UONOGXRCSA-N
MW269.29 g/mol
LogP1.88
Rot. Bonds2

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

cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one (PubChem CID 169100283) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one
PubChem CID169100283
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Namecis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one
SMILESCN[C@@]1(c2cccc(F)c2F)CCC[C@](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/t13-,14+/m0/s1
InChIKeyNFUGIWYXUUNYDG-UONOGXRCSA-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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Related Compounds

2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
CID 169100300
2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
CID 169100306
(2R)-2-(2-fluorophenyl)-2-(methylamino)cyclohexan-1-one;hydrochloride
CID 171381722
2-hydroxy-2-methyl-6-(methylamino)-6-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 169100260
CID 145384807
CID 145384807
1-(2,3-difluorophenyl)cyclobutan-1-amine
CID 83412499
cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 169100269
1-(2,3-difluorophenyl)-2-methylcyclopropan-1-ol
CID 79332533
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
1-(2,3-difluorophenyl)-3-methylcyclopentan-1-ol
CID 64516207
(2R)-2-(methylamino)-2-phenylcyclohexan-1-one
CID 94478337
N-[1-(2-fluorophenyl)cyclobutyl]pyrrolidine-1-carboxamide
CID 110469855

Frequently Asked Questions

What is the IUPAC name of cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
The IUPAC name of cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one (CID 169100283) is cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
The canonical SMILES for cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one is CN[C@@]1(c2cccc(F)c2F)CCC[C@](C)(O)C1=O.
What is the InChIKey of cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
The InChIKey is NFUGIWYXUUNYDG-UONOGXRCSA-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/t13-,14+/m0/s1.
What are the key properties of cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one?
cis-(2R,6S)-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 cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 169100283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).