methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate

C5H7F3O3 — CID 84717436

IUPACmethyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-11-4(10)3(2-9)5(6,7)8/h3,9H,2H2,1H3
InChIKeyWXWGKZMXIUUGEW-UHFFFAOYSA-N
MW172.10 g/mol
LogP0.33
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate

methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate (PubChem CID 84717436) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
PubChem CID84717436
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Namemethyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-11-4(10)3(2-9)5(6,7)8/h3,9H,2H2,1H3
InChIKeyWXWGKZMXIUUGEW-UHFFFAOYSA-N
XLogP0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316
methyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
CID 91926714
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756
methyl 2-amino-6,6,6-trifluoro-5-hydroxyhexanoate
CID 90115107
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl 3,3-difluoro-2-(hydroxymethyl)propanoate
CID 84716544
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate (CID 84717436) is methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate is COC(=O)C(CO)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate?
The InChIKey is WXWGKZMXIUUGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-11-4(10)3(2-9)5(6,7)8/h3,9H,2H2,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate?
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate has a molecular weight of 172.10 g/mol, XLogP of 0.33, 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-(hydroxymethyl)propanoate is sourced from PubChem (CID 84717436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).