fluoro 4,4-difluorobut-2-enoate

C4H3F3O2 — CID 173329149

IUPACfluoro 4,4-difluorobut-2-enoate
SMILESO=C(C=CC(F)F)OF
InChIInChI=1S/C4H3F3O2/c5-3(6)1-2-4(8)9-7/h1-3H
InChIKeyQDCCAWHCBUSJLY-UHFFFAOYSA-N
MW140.06 g/mol
LogP1.24
Rot. Bonds2

About fluoro 4,4-difluorobut-2-enoate

fluoro 4,4-difluorobut-2-enoate (PubChem CID 173329149) has the molecular formula C4H3F3O2 and a molecular weight of 140.06 g/mol. Its IUPAC name is fluoro 4,4-difluorobut-2-enoate.

Molecular Properties

Compound Namefluoro 4,4-difluorobut-2-enoate
PubChem CID173329149
Molecular FormulaC4H3F3O2
Molecular Weight140.06 g/mol
Exact Mass140.01
IUPAC Namefluoro 4,4-difluorobut-2-enoate
SMILESO=C(C=CC(F)F)OF
InChIInChI=1S/C4H3F3O2/c5-3(6)1-2-4(8)9-7/h1-3H
InChIKeyQDCCAWHCBUSJLY-UHFFFAOYSA-N
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.06
LogP ≤ 51.24
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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Related Compounds

(E)-5,5-difluoropent-3-en-2-one;ethane
CID 177000471
sodium;fluoro prop-2-enoate;hydride
CID 174639418
bis(1,2,2-trifluoroethyl) but-2-enedioate
CID 173346620
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
fluoro 2-deuterio-2,2-difluoroacetate
CID 20826380
2,2-difluoroacetic acid;gallane
CID 173230413
difluoromethyl 2-oxoacetate
CID 175833317
methyl 4-bromopent-2-enoate
CID 54128087
methyl (4S)-4-aminopent-2-enoate
CID 91583994
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
fluoro 2-[di(propan-2-yl)amino]-2-fluoroacetate
CID 174491037
butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate
CID 66827594

Frequently Asked Questions

What is the IUPAC name of fluoro 4,4-difluorobut-2-enoate?
The IUPAC name of fluoro 4,4-difluorobut-2-enoate (CID 173329149) is fluoro 4,4-difluorobut-2-enoate.
What is the SMILES notation for fluoro 4,4-difluorobut-2-enoate?
The canonical SMILES for fluoro 4,4-difluorobut-2-enoate is O=C(C=CC(F)F)OF.
What is the InChIKey of fluoro 4,4-difluorobut-2-enoate?
The InChIKey is QDCCAWHCBUSJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2/c5-3(6)1-2-4(8)9-7/h1-3H.
What are the key properties of fluoro 4,4-difluorobut-2-enoate?
fluoro 4,4-difluorobut-2-enoate has a molecular weight of 140.06 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4,4-difluorobut-2-enoate is sourced from PubChem (CID 173329149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).