1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone

C14H15F3O4 — CID 88527316

IUPAC1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCC2CO2)c(CCC(F)(F)F)c1O
InChIInChI=1S/C14H15F3O4/c1-8(18)10-2-3-12(21-7-9-6-20-9)11(13(10)19)4-5-14(15,16)17/h2-3,9,19H,4-7H2,1H3
InChIKeyBBALFHDHTGUKGS-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.87
Rot. Bonds6

About 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone

1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone (PubChem CID 88527316) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
PubChem CID88527316
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCC2CO2)c(CCC(F)(F)F)c1O
InChIInChI=1S/C14H15F3O4/c1-8(18)10-2-3-12(21-7-9-6-20-9)11(13(10)19)4-5-14(15,16)17/h2-3,9,19H,4-7H2,1H3
InChIKeyBBALFHDHTGUKGS-UHFFFAOYSA-N
XLogP2.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
CID 88636592
2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid
CID 19818607
2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid
CID 19818577
2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid
CID 19818575
1-[2-ethyl-7-(oxiran-2-ylmethoxy)-1-benzofuran-4-yl]ethanone
CID 21400669
N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide
CID 19818664
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
N-[5-acetyl-2-(oxiran-2-ylmethoxy)phenyl]acetamide
CID 141041988
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356
1-[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]-3-phenylpropan-1-one
CID 40582746

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone (CID 88527316) is 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone is CC(=O)c1ccc(OCC2CO2)c(CCC(F)(F)F)c1O.
What is the InChIKey of 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
The InChIKey is BBALFHDHTGUKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-8(18)10-2-3-12(21-7-9-6-20-9)11(13(10)19)4-5-14(15,16)17/h2-3,9,19H,4-7H2,1H3.
What are the key properties of 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone has a molecular weight of 304.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone is sourced from PubChem (CID 88527316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).