1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone

C12H13F3O3 — CID 63902310

IUPAC1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(C)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7-3-4-10(9(5-7)8(2)16)18-6-11(17)12(13,14)15/h3-5,11,17H,6H2,1-2H3
InChIKeyKJZRCODJUZOVMY-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.50
Rot. Bonds4

About 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone

1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone (PubChem CID 63902310) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone
PubChem CID63902310
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(C)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7-3-4-10(9(5-7)8(2)16)18-6-11(17)12(13,14)15/h3-5,11,17H,6H2,1-2H3
InChIKeyKJZRCODJUZOVMY-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol
CID 78954021
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
propan-2-yl 2-(2-acetyl-4-methylphenoxy)acetate
CID 54942552
1-[2-(2-hydroxypropoxy)-4-methylphenyl]ethanone
CID 63651270
1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone
CID 114493917
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
2-(2-acetyl-4-methylphenoxy)-N-tert-butylacetamide
CID 43388654
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
2-(3,3,3-trifluoro-2-hydroxypropoxy)benzamide
CID 69220886
1-[2-[(1-hydroxycyclopentyl)methoxy]-5-methylphenyl]ethanone
CID 65210652
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-methylphenyl]ethanone
CID 106863595

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone?
The IUPAC name of 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone (CID 63902310) is 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone is CC(=O)c1cc(C)ccc1OCC(O)C(F)(F)F.
What is the InChIKey of 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone?
The InChIKey is KJZRCODJUZOVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7-3-4-10(9(5-7)8(2)16)18-6-11(17)12(13,14)15/h3-5,11,17H,6H2,1-2H3.
What are the key properties of 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone?
1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone has a molecular weight of 262.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone is sourced from PubChem (CID 63902310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).