methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate

C12H13F3O4 — CID 171864563

IUPACmethyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c1-6-3-7(5-8(4-6)12(13,14)15)9(16)10(17)11(18)19-2/h3-5,9-10,16-17H,1-2H3
InChIKeyCDTPXSKXTITRHB-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.58
Rot. Bonds3

About methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate

methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 171864563) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
PubChem CID171864563
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Namemethyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c1-6-3-7(5-8(4-6)12(13,14)15)9(16)10(17)11(18)19-2/h3-5,9-10,16-17H,1-2H3
InChIKeyCDTPXSKXTITRHB-UHFFFAOYSA-N
XLogP1.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
CID 171865158
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
CID 156527532
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171865169
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171864714

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate (CID 171864563) is methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C(O)C(O)c1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is CDTPXSKXTITRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-6-3-7(5-8(4-6)12(13,14)15)9(16)10(17)11(18)19-2/h3-5,9-10,16-17H,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate?
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 278.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171864563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).