(E)-4,4-difluoro-3-methylbut-2-enoyl fluoride

C5H5F3O — CID 177001675

IUPAC(E)-4,4-difluoro-3-methylbut-2-enoyl fluoride
SMILESC/C(=C\C(=O)F)C(F)F
InChIInChI=1S/C5H5F3O/c1-3(5(7)8)2-4(6)9/h2,5H,1H3/b3-2+
InChIKeyIVJKZJUQKUEEAK-NSCUHMNNSA-N
MW138.09 g/mol
LogP1.69
Rot. Bonds2

About (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride

(E)-4,4-difluoro-3-methylbut-2-enoyl fluoride (PubChem CID 177001675) has the molecular formula C5H5F3O and a molecular weight of 138.09 g/mol. Its IUPAC name is (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride.

Molecular Properties

Compound Name(E)-4,4-difluoro-3-methylbut-2-enoyl fluoride
PubChem CID177001675
Molecular FormulaC5H5F3O
Molecular Weight138.09 g/mol
Exact Mass138.03
IUPAC Name(E)-4,4-difluoro-3-methylbut-2-enoyl fluoride
SMILESC/C(=C\C(=O)F)C(F)F
InChIInChI=1S/C5H5F3O/c1-3(5(7)8)2-4(6)9/h2,5H,1H3/b3-2+
InChIKeyIVJKZJUQKUEEAK-NSCUHMNNSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-fluoro-3-methylpent-2-enoic acid
CID 23234140
1,1-difluoropropan-2-one;propan-2-one
CID 157104644
acetic acid;fluoroform
CID 87238268
acetyl fluoride;hydrochloride
CID 157205007
(3R)-3-fluorobutan-2-one
CID 638120
propan-2-one;zirconium
CID 87087539
tert-butyl (Z)-4-fluoro-3-methylpent-2-enoate
CID 23234210
bis(4,4-difluorobut-2-en-2-yl) carbonate
CID 175148140
5,5-difluoro-4-methylpent-3-en-1-amine
CID 80611327
(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene
CID 134447442
1,1,2-trifluoro-3-methylbut-2-ene
CID 135261950
2,2-difluoroacetic acid;gallane
CID 173230413

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride?
The IUPAC name of (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride (CID 177001675) is (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride.
What is the SMILES notation for (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride?
The canonical SMILES for (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride is C/C(=C\C(=O)F)C(F)F.
What is the InChIKey of (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride?
The InChIKey is IVJKZJUQKUEEAK-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5F3O/c1-3(5(7)8)2-4(6)9/h2,5H,1H3/b3-2+.
What are the key properties of (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride?
(E)-4,4-difluoro-3-methylbut-2-enoyl fluoride has a molecular weight of 138.09 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-3-methylbut-2-enoyl fluoride is sourced from PubChem (CID 177001675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).