(2,2-difluorooxetan-3-yl)methyl prop-2-enoate

C7H8F2O3 — CID 122420839

IUPAC(2,2-difluorooxetan-3-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1COC1(F)F
InChIInChI=1S/C7H8F2O3/c1-2-6(10)11-3-5-4-12-7(5,8)9/h2,5H,1,3-4H2
InChIKeyZTAVRFMHGDRNQR-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.95
Rot. Bonds3

About (2,2-difluorooxetan-3-yl)methyl prop-2-enoate

(2,2-difluorooxetan-3-yl)methyl prop-2-enoate (PubChem CID 122420839) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is (2,2-difluorooxetan-3-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(2,2-difluorooxetan-3-yl)methyl prop-2-enoate
PubChem CID122420839
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Name(2,2-difluorooxetan-3-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1COC1(F)F
InChIInChI=1S/C7H8F2O3/c1-2-6(10)11-3-5-4-12-7(5,8)9/h2,5H,1,3-4H2
InChIKeyZTAVRFMHGDRNQR-UHFFFAOYSA-N
XLogP0.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate
CID 102477095
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate
CID 166810420
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propyl] prop-2-enoate
CID 139503569
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
2-hydroxypropyl prop-2-enoate;2-methyloxirane
CID 87793859
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl prop-2-enoate
CID 159926825

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorooxetan-3-yl)methyl prop-2-enoate?
The IUPAC name of (2,2-difluorooxetan-3-yl)methyl prop-2-enoate (CID 122420839) is (2,2-difluorooxetan-3-yl)methyl prop-2-enoate.
What is the SMILES notation for (2,2-difluorooxetan-3-yl)methyl prop-2-enoate?
The canonical SMILES for (2,2-difluorooxetan-3-yl)methyl prop-2-enoate is C=CC(=O)OCC1COC1(F)F.
What is the InChIKey of (2,2-difluorooxetan-3-yl)methyl prop-2-enoate?
The InChIKey is ZTAVRFMHGDRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-2-6(10)11-3-5-4-12-7(5,8)9/h2,5H,1,3-4H2.
What are the key properties of (2,2-difluorooxetan-3-yl)methyl prop-2-enoate?
(2,2-difluorooxetan-3-yl)methyl prop-2-enoate has a molecular weight of 178.13 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorooxetan-3-yl)methyl prop-2-enoate is sourced from PubChem (CID 122420839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).