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

C5H8F2O3 — CID 84716544

IUPACmethyl 3,3-difluoro-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)C(F)F
InChIInChI=1S/C5H8F2O3/c1-10-5(9)3(2-8)4(6)7/h3-4,8H,2H2,1H3
InChIKeyLGHHQZYAVUKGSU-UHFFFAOYSA-N
MW154.11 g/mol
LogP0.03
Rot. Bonds3

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

methyl 3,3-difluoro-2-(hydroxymethyl)propanoate (PubChem CID 84716544) has the molecular formula C5H8F2O3 and a molecular weight of 154.11 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-(hydroxymethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-(hydroxymethyl)propanoate
PubChem CID84716544
Molecular FormulaC5H8F2O3
Molecular Weight154.11 g/mol
Exact Mass154.04
IUPAC Namemethyl 3,3-difluoro-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)C(F)F
InChIInChI=1S/C5H8F2O3/c1-10-5(9)3(2-8)4(6)7/h3-4,8H,2H2,1H3
InChIKeyLGHHQZYAVUKGSU-UHFFFAOYSA-N
XLogP0.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.11
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl 4-amino-2-(difluoromethyl)butanoate
CID 105433282
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
methyl 2-(1,1-difluoropropan-2-ylamino)propanoate
CID 102869349
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate
CID 156577390
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572
methyl (2R)-2-fluoropropanoate;methyl (2S)-2-hydroxypropanoate
CID 159507124

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-(hydroxymethyl)propanoate?
The IUPAC name of methyl 3,3-difluoro-2-(hydroxymethyl)propanoate (CID 84716544) is methyl 3,3-difluoro-2-(hydroxymethyl)propanoate.
What is the SMILES notation for methyl 3,3-difluoro-2-(hydroxymethyl)propanoate?
The canonical SMILES for methyl 3,3-difluoro-2-(hydroxymethyl)propanoate is COC(=O)C(CO)C(F)F.
What is the InChIKey of methyl 3,3-difluoro-2-(hydroxymethyl)propanoate?
The InChIKey is LGHHQZYAVUKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O3/c1-10-5(9)3(2-8)4(6)7/h3-4,8H,2H2,1H3.
What are the key properties of methyl 3,3-difluoro-2-(hydroxymethyl)propanoate?
methyl 3,3-difluoro-2-(hydroxymethyl)propanoate has a molecular weight of 154.11 g/mol, XLogP of 0.03, 3 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-(hydroxymethyl)propanoate is sourced from PubChem (CID 84716544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).