cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

C13H14F3NO2 — CID 139559053

IUPACcis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESN[C@]1(c2ccc(C(F)(F)F)cc2)CCC[C@H](O)C1=O
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19/h3-6,10,18H,1-2,7,17H2/t10-,12-/m0/s1
InChIKeyGSLWKTVZHRQQMA-JQWIXIFHSA-N
MW273.25 g/mol
LogP1.97
Rot. Bonds1

About cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 139559053) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID139559053
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namecis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESN[C@]1(c2ccc(C(F)(F)F)cc2)CCC[C@H](O)C1=O
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19/h3-6,10,18H,1-2,7,17H2/t10-,12-/m0/s1
InChIKeyGSLWKTVZHRQQMA-JQWIXIFHSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 139559053) is cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is N[C@]1(c2ccc(C(F)(F)F)cc2)CCC[C@H](O)C1=O.
What is the InChIKey of cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is GSLWKTVZHRQQMA-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19/h3-6,10,18H,1-2,7,17H2/t10-,12-/m0/s1.
What are the key properties of cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 273.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 139559053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).