methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate

C10H9F3O3 — CID 3841925

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-16-8(14)9(15,10(11,12)13)7-5-3-2-4-6-7/h2-6,15H,1H3
InChIKeyZMXHAWAEEZLZQL-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.61
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate (PubChem CID 3841925) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
PubChem CID3841925
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-16-8(14)9(15,10(11,12)13)7-5-3-2-4-6-7/h2-6,15H,1H3
InChIKeyZMXHAWAEEZLZQL-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3331167
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7201050
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate
CID 3108331
methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
CID 3746517
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate (CID 3841925) is methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate is COC(=O)C(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate?
The InChIKey is ZMXHAWAEEZLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-16-8(14)9(15,10(11,12)13)7-5-3-2-4-6-7/h2-6,15H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate has a molecular weight of 234.17 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 3841925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).