ethyl 3,4-difluoro-2-methylidenebutanoate

C7H10F2O2 — CID 19901898

IUPACethyl 3,4-difluoro-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(F)CF
InChIInChI=1S/C7H10F2O2/c1-3-11-7(10)5(2)6(9)4-8/h6H,2-4H2,1H3
InChIKeyBWYNAVYMPSWDHJ-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.41
Rot. Bonds4

About ethyl 3,4-difluoro-2-methylidenebutanoate

ethyl 3,4-difluoro-2-methylidenebutanoate (PubChem CID 19901898) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is ethyl 3,4-difluoro-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3,4-difluoro-2-methylidenebutanoate
PubChem CID19901898
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Nameethyl 3,4-difluoro-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(F)CF
InChIInChI=1S/C7H10F2O2/c1-3-11-7(10)5(2)6(9)4-8/h6H,2-4H2,1H3
InChIKeyBWYNAVYMPSWDHJ-UHFFFAOYSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.41
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 ethyl 3,4-difluoro-2-methylidenebutanoate?
The IUPAC name of ethyl 3,4-difluoro-2-methylidenebutanoate (CID 19901898) is ethyl 3,4-difluoro-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3,4-difluoro-2-methylidenebutanoate?
The canonical SMILES for ethyl 3,4-difluoro-2-methylidenebutanoate is C=C(C(=O)OCC)C(F)CF.
What is the InChIKey of ethyl 3,4-difluoro-2-methylidenebutanoate?
The InChIKey is BWYNAVYMPSWDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-3-11-7(10)5(2)6(9)4-8/h6H,2-4H2,1H3.
What are the key properties of ethyl 3,4-difluoro-2-methylidenebutanoate?
ethyl 3,4-difluoro-2-methylidenebutanoate has a molecular weight of 164.15 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-difluoro-2-methylidenebutanoate is sourced from PubChem (CID 19901898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).