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

C14H17ClF3NO3 — CID 139559022

IUPAC6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
SMILESCNC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O.Cl
InChIInChI=1S/C14H16F3NO3.ClH/c1-18-13(7-3-6-11(19)12(13)20)9-4-2-5-10(8-9)21-14(15,16)17;/h2,4-5,8,11,18-19H,3,6-7H2,1H3;1H
InChIKeyNNKDGGWGPWOGBD-UHFFFAOYSA-N
MW339.74 g/mol
LogP2.54
Rot. Bonds3

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

6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride (PubChem CID 139559022) has the molecular formula C14H17ClF3NO3 and a molecular weight of 339.74 g/mol. Its IUPAC name is 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
PubChem CID139559022
Molecular FormulaC14H17ClF3NO3
Molecular Weight339.74 g/mol
Exact Mass339.08
IUPAC Name6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
SMILESCNC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O.Cl
InChIInChI=1S/C14H16F3NO3.ClH/c1-18-13(7-3-6-11(19)12(13)20)9-4-2-5-10(8-9)21-14(15,16)17;/h2,4-5,8,11,18-19H,3,6-7H2,1H3;1H
InChIKeyNNKDGGWGPWOGBD-UHFFFAOYSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride?
The IUPAC name of 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride (CID 139559022) is 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride is CNC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O.Cl.
What is the InChIKey of 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride?
The InChIKey is NNKDGGWGPWOGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3.ClH/c1-18-13(7-3-6-11(19)12(13)20)9-4-2-5-10(8-9)21-14(15,16)17;/h2,4-5,8,11,18-19H,3,6-7H2,1H3;1H.
What are the key properties of 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride?
6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride has a molecular weight of 339.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(methylamino)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 139559022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).