2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid

C13H16F3NO6S — CID 139558996

IUPAC2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid
SMILESNC1(c2ccc(C(F)(F)F)cc2)CCCC(O)C1=O.O=S(=O)(O)O
InChIInChI=1S/C13H14F3NO2.H2O4S/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19;1-5(2,3)4/h3-6,10,18H,1-2,7,17H2;(H2,1,2,3,4)
InChIKeyAMRAKNGOOBBGJD-UHFFFAOYSA-N
MW371.33 g/mol
LogP1.32
Rot. Bonds1

About 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid

2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid (PubChem CID 139558996) has the molecular formula C13H16F3NO6S and a molecular weight of 371.33 g/mol. Its IUPAC name is 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid.

Molecular Properties

Compound Name2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid
PubChem CID139558996
Molecular FormulaC13H16F3NO6S
Molecular Weight371.33 g/mol
Exact Mass371.07
IUPAC Name2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid
SMILESNC1(c2ccc(C(F)(F)F)cc2)CCCC(O)C1=O.O=S(=O)(O)O
InChIInChI=1S/C13H14F3NO2.H2O4S/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19;1-5(2,3)4/h3-6,10,18H,1-2,7,17H2;(H2,1,2,3,4)
InChIKeyAMRAKNGOOBBGJD-UHFFFAOYSA-N
XLogP1.32
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid?
The IUPAC name of 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid (CID 139558996) is 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid.
What is the SMILES notation for 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid?
The canonical SMILES for 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid is NC1(c2ccc(C(F)(F)F)cc2)CCCC(O)C1=O.O=S(=O)(O)O.
What is the InChIKey of 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid?
The InChIKey is AMRAKNGOOBBGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2.H2O4S/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19;1-5(2,3)4/h3-6,10,18H,1-2,7,17H2;(H2,1,2,3,4).
What are the key properties of 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid?
2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid has a molecular weight of 371.33 g/mol, XLogP of 1.32, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;sulfuric acid is sourced from PubChem (CID 139558996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).