methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate

C11H10F4O4 — CID 171864579

IUPACmethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H10F4O4/c1-19-10(18)9(17)8(16)6-3-2-5(4-7(6)12)11(13,14)15/h2-4,8-9,16-17H,1H3
InChIKeyHUQCVQNSFQGLKI-UHFFFAOYSA-N
MW282.19 g/mol
LogP1.41
Rot. Bonds3

About methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate

methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171864579) has the molecular formula C11H10F4O4 and a molecular weight of 282.19 g/mol. Its IUPAC name is methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID171864579
Molecular FormulaC11H10F4O4
Molecular Weight282.19 g/mol
Exact Mass282.05
IUPAC Namemethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H10F4O4/c1-19-10(18)9(17)8(16)6-3-2-5(4-7(6)12)11(13,14)15/h2-4,8-9,16-17H,1H3
InChIKeyHUQCVQNSFQGLKI-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
methyl 3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865195
methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171865335
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171864714
methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171863951
methyl 2,3-dihydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 171864461
methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate (CID 171864579) is methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is HUQCVQNSFQGLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O4/c1-19-10(18)9(17)8(16)6-3-2-5(4-7(6)12)11(13,14)15/h2-4,8-9,16-17H,1H3.
What are the key properties of methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 282.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).