methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate

C13H14F2O2 — CID 25006918

IUPACmethyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate
SMILESCOC(=O)C(=C(F)F)C(C)(C)c1ccccc1
InChIInChI=1S/C13H14F2O2/c1-13(2,9-7-5-4-6-8-9)10(11(14)15)12(16)17-3/h4-8H,1-3H3
InChIKeyFBLNSWGUAXSOLQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.29
Rot. Bonds3

About methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate

methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate (PubChem CID 25006918) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate
PubChem CID25006918
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate
SMILESCOC(=O)C(=C(F)F)C(C)(C)c1ccccc1
InChIInChI=1S/C13H14F2O2/c1-13(2,9-7-5-4-6-8-9)10(11(14)15)12(16)17-3/h4-8H,1-3H3
InChIKeyFBLNSWGUAXSOLQ-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.29
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 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate?
The IUPAC name of methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate (CID 25006918) is methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate.
What is the SMILES notation for methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate?
The canonical SMILES for methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate is COC(=O)C(=C(F)F)C(C)(C)c1ccccc1.
What is the InChIKey of methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate?
The InChIKey is FBLNSWGUAXSOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-13(2,9-7-5-4-6-8-9)10(11(14)15)12(16)17-3/h4-8H,1-3H3.
What are the key properties of methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate?
methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate has a molecular weight of 240.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate is sourced from PubChem (CID 25006918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).