2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C14H11F3O4 — CID 4586138

IUPAC2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CO)occ1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3O4/c15-14(16,17)10-3-1-2-9(4-10)7-21-13-8-20-11(6-18)5-12(13)19/h1-5,8,18H,6-7H2
InChIKeyVBUXIKNSUQCRFV-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.73
Rot. Bonds4

About 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 4586138) has the molecular formula C14H11F3O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
PubChem CID4586138
Molecular FormulaC14H11F3O4
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Name2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CO)occ1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3O4/c15-14(16,17)10-3-1-2-9(4-10)7-21-13-8-20-11(6-18)5-12(13)19/h1-5,8,18H,6-7H2
InChIKeyVBUXIKNSUQCRFV-UHFFFAOYSA-N
XLogP2.73
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
5-(2-hydroxyethoxy)-2-(hydroxymethyl)pyran-4-one
CID 79872385
2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 7541840
2-methyl-3-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437803
2-fluoro-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 102132722
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 43147467
1-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanol
CID 43503898
2-methyl-6-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437992
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 4586138) is 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one is O=c1cc(CO)occ1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The InChIKey is VBUXIKNSUQCRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4/c15-14(16,17)10-3-1-2-9(4-10)7-21-13-8-20-11(6-18)5-12(13)19/h1-5,8,18H,6-7H2.
What are the key properties of 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 300.23 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 4586138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).