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

C13H15ClF3NO3 — CID 139559082

IUPAC2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H14F3NO3.ClH/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;1H
InChIKeyILVONVXNJBAMEG-UHFFFAOYSA-N
MW325.71 g/mol
LogP2.27
Rot. Bonds2

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

2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride (PubChem CID 139559082) has the molecular formula C13H15ClF3NO3 and a molecular weight of 325.71 g/mol. Its IUPAC name is 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
PubChem CID139559082
Molecular FormulaC13H15ClF3NO3
Molecular Weight325.71 g/mol
Exact Mass325.07
IUPAC Name2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2cccc(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H14F3NO3.ClH/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;1H
InChIKeyILVONVXNJBAMEG-UHFFFAOYSA-N
XLogP2.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 52.27
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;hydrochloride?
The IUPAC name of 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride (CID 139559082) is 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is ILVONVXNJBAMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3.ClH/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;1H.
What are the key properties of 2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride?
2-amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride has a molecular weight of 325.71 g/mol, XLogP of 2.27, 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;hydrochloride is sourced from PubChem (CID 139559082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).