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

C13H15ClF3NO2 — CID 139559114

IUPAC2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2cccc(C(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)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
InChIKeyLFRSFDSWSKYFRH-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.40
Rot. Bonds1

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

2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride (PubChem CID 139559114) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
PubChem CID139559114
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.71 g/mol
Exact Mass309.07
IUPAC Name2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2cccc(C(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)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
InChIKeyLFRSFDSWSKYFRH-UHFFFAOYSA-N
XLogP2.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 139559053
2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid
CID 139558996
2-amino-6-hydroxy-2-phenylcyclohexan-1-one
CID 166722328
2-amino-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 139573660
2-amino-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 155757621
2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one
CID 139559058
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
CID 139559138
trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
cis-(1R,3R)-3-amino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 139444270
2,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 64754384
2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one
CID 158156319

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
The IUPAC name of 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride (CID 139559114) is 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride is Cl.NC1(c2cccc(C(F)(F)F)c2)CCCC(O)C1=O.
What is the InChIKey of 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
The InChIKey is LFRSFDSWSKYFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2.ClH/c14-13(15,16)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-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride has a molecular weight of 309.71 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 139559114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).