2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride

C15H18ClF4NO2 — CID 169100306

IUPAC2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
SMILESCNC1(c2cccc(F)c2C(F)(F)F)CCCC(C)(O)C1=O.Cl
InChIInChI=1S/C15H17F4NO2.ClH/c1-13(22)7-4-8-14(20-2,12(13)21)9-5-3-6-10(16)11(9)15(17,18)19;/h3,5-6,20,22H,4,7-8H2,1-2H3;1H
InChIKeyRWGXFTPHBKEOTO-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.18
Rot. Bonds2

About 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride

2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride (PubChem CID 169100306) has the molecular formula C15H18ClF4NO2 and a molecular weight of 355.76 g/mol. Its IUPAC name is 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
PubChem CID169100306
Molecular FormulaC15H18ClF4NO2
Molecular Weight355.76 g/mol
Exact Mass355.10
IUPAC Name2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride
SMILESCNC1(c2cccc(F)c2C(F)(F)F)CCCC(C)(O)C1=O.Cl
InChIInChI=1S/C15H17F4NO2.ClH/c1-13(22)7-4-8-14(20-2,12(13)21)9-5-3-6-10(16)11(9)15(17,18)19;/h3,5-6,20,22H,4,7-8H2,1-2H3;1H
InChIKeyRWGXFTPHBKEOTO-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride?
The IUPAC name of 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride (CID 169100306) is 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride is CNC1(c2cccc(F)c2C(F)(F)F)CCCC(C)(O)C1=O.Cl.
What is the InChIKey of 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride?
The InChIKey is RWGXFTPHBKEOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2.ClH/c1-13(22)7-4-8-14(20-2,12(13)21)9-5-3-6-10(16)11(9)15(17,18)19;/h3,5-6,20,22H,4,7-8H2,1-2H3;1H.
What are the key properties of 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride?
2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride has a molecular weight of 355.76 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 169100306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).