Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C5H7F3O3 — CID 13384224

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C(=O)OC)(C(F)(F)F)O
InChIInChI=1S/C5H7F3O3/c1-4(10,3(9)11-2)5(6,7)8/h10H,1-2H3
InChIKeyJQIVIJNGOXXHPV-UHFFFAOYSA-N
MW172.10 g/mol
LogP0.80
Rot. Bonds2

About Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 13384224) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound NameMethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID13384224
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C(=O)OC)(C(F)(F)F)O
InChIInChI=1S/C5H7F3O3/c1-4(10,3(9)11-2)5(6,7)8/h10H,1-2H3
InChIKeyJQIVIJNGOXXHPV-UHFFFAOYSA-N
XLogP0.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity165

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl alpha-hydroxyisobutyrate
CID 75024
3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
CID 2775125
(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
CID 2760712
(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
CID 7019028
methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 7160818
Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 10867048
Methyl 3,3,3-trifluoro-dl-lactate
CID 2760118
Ethyl 2-hydroxy-3,3,3-trifluoro-2-trifluoromethylpropionate
CID 13384220
Methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate
CID 14642904
Methyl 3,3-difluoro-2-hydroxypropanoate
CID 80611457
2-[(1,1,1-Trifluoro-2-methylpropan-2-yl)oxy]acetic acid
CID 86635123
2-Methyl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 89686659

Frequently Asked Questions

What is the IUPAC name of Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 13384224) is methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CC(C(=O)OC)(C(F)(F)F)O.
What is the InChIKey of Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is JQIVIJNGOXXHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-4(10,3(9)11-2)5(6,7)8/h10H,1-2H3.
What are the key properties of Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 172.10 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 13384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).