methyl 3,3-difluoro-2-hydroxypropanoate

C4H6F2O3 — CID 80611457

IUPACmethyl 3,3-difluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)C(F)F
InChIInChI=1S/C4H6F2O3/c1-9-4(8)2(7)3(5)6/h2-3,7H,1H3
InChIKeyMQFYYUKBZWPEDS-UHFFFAOYSA-N
MW140.08 g/mol
LogP-0.21
Rot. Bonds2

About methyl 3,3-difluoro-2-hydroxypropanoate

methyl 3,3-difluoro-2-hydroxypropanoate (PubChem CID 80611457) has the molecular formula C4H6F2O3 and a molecular weight of 140.08 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-hydroxypropanoate
PubChem CID80611457
Molecular FormulaC4H6F2O3
Molecular Weight140.08 g/mol
Exact Mass140.03
IUPAC Namemethyl 3,3-difluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)C(F)F
InChIInChI=1S/C4H6F2O3/c1-9-4(8)2(7)3(5)6/h2-3,7H,1H3
InChIKeyMQFYYUKBZWPEDS-UHFFFAOYSA-N
XLogP-0.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.08
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-hydroxypropanoate?
The IUPAC name of methyl 3,3-difluoro-2-hydroxypropanoate (CID 80611457) is methyl 3,3-difluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 3,3-difluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 3,3-difluoro-2-hydroxypropanoate is COC(=O)C(O)C(F)F.
What is the InChIKey of methyl 3,3-difluoro-2-hydroxypropanoate?
The InChIKey is MQFYYUKBZWPEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O3/c1-9-4(8)2(7)3(5)6/h2-3,7H,1H3.
What are the key properties of methyl 3,3-difluoro-2-hydroxypropanoate?
methyl 3,3-difluoro-2-hydroxypropanoate has a molecular weight of 140.08 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-hydroxypropanoate is sourced from PubChem (CID 80611457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).