4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate

C6H7F2O2- — CID 20977010

IUPAC4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate
SMILESCC(C(=O)[O-])=C(CF)CF
InChIInChI=1S/C6H8F2O2/c1-4(6(9)10)5(2-7)3-8/h2-3H2,1H3,(H,9,10)/p-1
InChIKeyLAGJJISWHPYIGO-UHFFFAOYSA-M
MW149.12 g/mol
LogP-0.01
Rot. Bonds3

About 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate

4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate (PubChem CID 20977010) has the molecular formula C6H7F2O2- and a molecular weight of 149.12 g/mol. Its IUPAC name is 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Name4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate
PubChem CID20977010
Molecular FormulaC6H7F2O2-
Molecular Weight149.12 g/mol
Exact Mass149.04
IUPAC Name4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate
SMILESCC(C(=O)[O-])=C(CF)CF
InChIInChI=1S/C6H8F2O2/c1-4(6(9)10)5(2-7)3-8/h2-3H2,1H3,(H,9,10)/p-1
InChIKeyLAGJJISWHPYIGO-UHFFFAOYSA-M
XLogP-0.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.12
LogP ≤ 5-0.01
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 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate?
The IUPAC name of 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate (CID 20977010) is 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate.
What is the SMILES notation for 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate?
The canonical SMILES for 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate is CC(C(=O)[O-])=C(CF)CF.
What is the InChIKey of 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate?
The InChIKey is LAGJJISWHPYIGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8F2O2/c1-4(6(9)10)5(2-7)3-8/h2-3H2,1H3,(H,9,10)/p-1.
What are the key properties of 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate?
4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate has a molecular weight of 149.12 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate is sourced from PubChem (CID 20977010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).