2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one

C13H14F3NO3 — CID 139559083

IUPAC2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one
SMILESNC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-9-4-1-3-8(7-9)12(17)6-2-5-10(18)11(12)19/h1,3-4,7,10,18H,2,5-6,17H2
InChIKeyWNCURVKIBWUZMH-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.85
Rot. Bonds2

About 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one

2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one (PubChem CID 139559083) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one
PubChem CID139559083
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one
SMILESNC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-9-4-1-3-8(7-9)12(17)6-2-5-10(18)11(12)19/h1,3-4,7,10,18H,2,5-6,17H2
InChIKeyWNCURVKIBWUZMH-UHFFFAOYSA-N
XLogP1.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one?
The IUPAC name of 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one (CID 139559083) is 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one.
What is the SMILES notation for 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one?
The canonical SMILES for 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one is NC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O.
What is the InChIKey of 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one?
The InChIKey is WNCURVKIBWUZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)20-9-4-1-3-8(7-9)12(17)6-2-5-10(18)11(12)19/h1,3-4,7,10,18H,2,5-6,17H2.
What are the key properties of 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one?
2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one has a molecular weight of 289.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one is sourced from PubChem (CID 139559083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).