methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate

C12H13F3O4 — CID 11521967

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate
SMILESCOC(=O)C(O)(C(O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-7-3-5-8(6-4-7)9(16)11(18,10(17)19-2)12(13,14)15/h3-6,9,16,18H,1-2H3
InChIKeyHQPQSGBDIKCSAC-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.49
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate (PubChem CID 11521967) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate
PubChem CID11521967
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate
SMILESCOC(=O)C(O)(C(O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-7-3-5-8(6-4-7)9(16)11(18,10(17)19-2)12(13,14)15/h3-6,9,16,18H,1-2H3
InChIKeyHQPQSGBDIKCSAC-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 58703528
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
CID 12571896
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
propan-2-yl 2,3-dihydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)propanoate
CID 53383617
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate (CID 11521967) is methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate is COC(=O)C(O)(C(O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate?
The InChIKey is HQPQSGBDIKCSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-7-3-5-8(6-4-7)9(16)11(18,10(17)19-2)12(13,14)15/h3-6,9,16,18H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate has a molecular weight of 278.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate is sourced from PubChem (CID 11521967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).