2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one

C12H12F3NO2 — CID 139559030

IUPAC2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one
SMILESNC1(c2c(F)ccc(F)c2F)CCCC(O)C1=O
InChIInChI=1S/C12H12F3NO2/c13-6-3-4-7(14)10(15)9(6)12(16)5-1-2-8(17)11(12)18/h3-4,8,17H,1-2,5,16H2
InChIKeyPHSINHIXLPWLJT-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.37
Rot. Bonds1

About 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one

2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one (PubChem CID 139559030) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one
PubChem CID139559030
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one
SMILESNC1(c2c(F)ccc(F)c2F)CCCC(O)C1=O
InChIInChI=1S/C12H12F3NO2/c13-6-3-4-7(14)10(15)9(6)12(16)5-1-2-8(17)11(12)18/h3-4,8,17H,1-2,5,16H2
InChIKeyPHSINHIXLPWLJT-UHFFFAOYSA-N
XLogP1.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one?
The IUPAC name of 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one (CID 139559030) is 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one.
What is the SMILES notation for 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one?
The canonical SMILES for 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one is NC1(c2c(F)ccc(F)c2F)CCCC(O)C1=O.
What is the InChIKey of 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one?
The InChIKey is PHSINHIXLPWLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-6-3-4-7(14)10(15)9(6)12(16)5-1-2-8(17)11(12)18/h3-4,8,17H,1-2,5,16H2.
What are the key properties of 2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one?
2-amino-6-hydroxy-2-(2,3,6-trifluorophenyl)cyclohexan-1-one has a molecular weight of 259.23 g/mol, XLogP of 1.37, 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-(2,3,6-trifluorophenyl)cyclohexan-1-one is sourced from PubChem (CID 139559030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).