methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate

C4H5F3O3 — CID 7160818

IUPACmethyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)C(F)(F)F
InChIInChI=1S/C4H5F3O3/c1-10-3(9)2(8)4(5,6)7/h2,8H,1H3/t2-/m0/s1
InChIKeyORNQCBRCAKLZDO-REOHCLBHSA-N
MW158.07 g/mol
LogP0.08
Rot. Bonds1

About methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 7160818) has the molecular formula C4H5F3O3 and a molecular weight of 158.07 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID7160818
Molecular FormulaC4H5F3O3
Molecular Weight158.07 g/mol
Exact Mass158.02
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)C(F)(F)F
InChIInChI=1S/C4H5F3O3/c1-10-3(9)2(8)4(5,6)7/h2,8H,1H3/t2-/m0/s1
InChIKeyORNQCBRCAKLZDO-REOHCLBHSA-N
XLogP0.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate (CID 7160818) is methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@H](O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is ORNQCBRCAKLZDO-REOHCLBHSA-N. The full InChI is InChI=1S/C4H5F3O3/c1-10-3(9)2(8)4(5,6)7/h2,8H,1H3/t2-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 158.07 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 7160818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).