1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one

C13H15F3O3 — CID 162608087

IUPAC1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one
SMILESCCCC(OC)C(=O)c1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C13H15F3O3/c1-3-4-11(19-2)12(18)8-5-6-9(10(17)7-8)13(14,15)16/h5-7,11,17H,3-4H2,1-2H3
InChIKeyPBPVBZRDWHYPRX-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.41
Rot. Bonds5

About 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one

1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one (PubChem CID 162608087) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one
PubChem CID162608087
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one
SMILESCCCC(OC)C(=O)c1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C13H15F3O3/c1-3-4-11(19-2)12(18)8-5-6-9(10(17)7-8)13(14,15)16/h5-7,11,17H,3-4H2,1-2H3
InChIKeyPBPVBZRDWHYPRX-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
CID 116708193
2-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-1-one
CID 162613726
1-(3-fluorophenyl)-2-methoxypentan-1-one
CID 116708296
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
2-methoxy-1-(2,4,5-trimethylphenyl)pentan-1-one
CID 116708167
1-(2,4-dimethylphenyl)-2-methoxypentan-1-one
CID 116708065
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134618862
2-methoxy-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 116708118
1-(2-chloro-5-fluorophenyl)-2-methoxypentan-1-one
CID 105394391
2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate
CID 83037158
1-(4-chloro-3-methoxyphenyl)-2-ethoxypentan-1-one
CID 116707900

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one?
The IUPAC name of 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one (CID 162608087) is 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one.
What is the SMILES notation for 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one?
The canonical SMILES for 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one is CCCC(OC)C(=O)c1ccc(C(F)(F)F)c(O)c1.
What is the InChIKey of 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one?
The InChIKey is PBPVBZRDWHYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-4-11(19-2)12(18)8-5-6-9(10(17)7-8)13(14,15)16/h5-7,11,17H,3-4H2,1-2H3.
What are the key properties of 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one?
1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one has a molecular weight of 276.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methoxypentan-1-one is sourced from PubChem (CID 162608087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).