methyl 3,3-difluoro-2-methylprop-2-enoate

C5H6F2O2 — CID 23263210

IUPACmethyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCOC(=O)C(C)=C(F)F
InChIInChI=1S/C5H6F2O2/c1-3(4(6)7)5(8)9-2/h1-2H3
InChIKeyRPEHURYJTXVXMB-UHFFFAOYSA-N
MW136.10 g/mol
LogP1.33
Rot. Bonds1

About methyl 3,3-difluoro-2-methylprop-2-enoate

methyl 3,3-difluoro-2-methylprop-2-enoate (PubChem CID 23263210) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-methylprop-2-enoate
PubChem CID23263210
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Namemethyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCOC(=O)C(C)=C(F)F
InChIInChI=1S/C5H6F2O2/c1-3(4(6)7)5(8)9-2/h1-2H3
InChIKeyRPEHURYJTXVXMB-UHFFFAOYSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-methylprop-2-enoate?
The IUPAC name of methyl 3,3-difluoro-2-methylprop-2-enoate (CID 23263210) is methyl 3,3-difluoro-2-methylprop-2-enoate.
What is the SMILES notation for methyl 3,3-difluoro-2-methylprop-2-enoate?
The canonical SMILES for methyl 3,3-difluoro-2-methylprop-2-enoate is COC(=O)C(C)=C(F)F.
What is the InChIKey of methyl 3,3-difluoro-2-methylprop-2-enoate?
The InChIKey is RPEHURYJTXVXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-3(4(6)7)5(8)9-2/h1-2H3.
What are the key properties of methyl 3,3-difluoro-2-methylprop-2-enoate?
methyl 3,3-difluoro-2-methylprop-2-enoate has a molecular weight of 136.10 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-methylprop-2-enoate is sourced from PubChem (CID 23263210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).