(3,5-difluorophenyl) 2-methylidenebutanoate

C11H10F2O2 — CID 174922131

IUPAC(3,5-difluorophenyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C11H10F2O2/c1-3-7(2)11(14)15-10-5-8(12)4-9(13)6-10/h4-6H,2-3H2,1H3
InChIKeyDIPQAISOGJIQCT-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.84
Rot. Bonds3

About (3,5-difluorophenyl) 2-methylidenebutanoate

(3,5-difluorophenyl) 2-methylidenebutanoate (PubChem CID 174922131) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2-methylidenebutanoate
PubChem CID174922131
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Name(3,5-difluorophenyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C11H10F2O2/c1-3-7(2)11(14)15-10-5-8(12)4-9(13)6-10/h4-6H,2-3H2,1H3
InChIKeyDIPQAISOGJIQCT-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2-methylidenebutanoate?
The IUPAC name of (3,5-difluorophenyl) 2-methylidenebutanoate (CID 174922131) is (3,5-difluorophenyl) 2-methylidenebutanoate.
What is the SMILES notation for (3,5-difluorophenyl) 2-methylidenebutanoate?
The canonical SMILES for (3,5-difluorophenyl) 2-methylidenebutanoate is C=C(CC)C(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 2-methylidenebutanoate?
The InChIKey is DIPQAISOGJIQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-3-7(2)11(14)15-10-5-8(12)4-9(13)6-10/h4-6H,2-3H2,1H3.
What are the key properties of (3,5-difluorophenyl) 2-methylidenebutanoate?
(3,5-difluorophenyl) 2-methylidenebutanoate has a molecular weight of 212.19 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2-methylidenebutanoate is sourced from PubChem (CID 174922131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).