1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol

C15H20F3NO2 — CID 173132867

IUPAC1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol
SMILESCC(C)(CC(C)(O)C(F)(F)F)c1cccc(CC=NO)c1
InChIInChI=1S/C15H20F3NO2/c1-13(2,10-14(3,20)15(16,17)18)12-6-4-5-11(9-12)7-8-19-21/h4-6,8-9,20-21H,7,10H2,1-3H3
InChIKeyGABXBZOJJHOPIP-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.67
Rot. Bonds5

About 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol

1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol (PubChem CID 173132867) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol
PubChem CID173132867
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol
SMILESCC(C)(CC(C)(O)C(F)(F)F)c1cccc(CC=NO)c1
InChIInChI=1S/C15H20F3NO2/c1-13(2,10-14(3,20)15(16,17)18)12-6-4-5-11(9-12)7-8-19-21/h4-6,8-9,20-21H,7,10H2,1-3H3
InChIKeyGABXBZOJJHOPIP-UHFFFAOYSA-N
XLogP3.67
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol (CID 173132867) is 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol is CC(C)(CC(C)(O)C(F)(F)F)c1cccc(CC=NO)c1.
What is the InChIKey of 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol?
The InChIKey is GABXBZOJJHOPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-13(2,10-14(3,20)15(16,17)18)12-6-4-5-11(9-12)7-8-19-21/h4-6,8-9,20-21H,7,10H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol?
1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol has a molecular weight of 303.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 173132867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).