4-butoxy-1,1-difluorobut-3-en-2-one

C8H12F2O2 — CID 86624087

IUPAC4-butoxy-1,1-difluorobut-3-en-2-one
SMILESCCCCOC=CC(=O)C(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-5-12-6-4-7(11)8(9)10/h4,6,8H,2-3,5H2,1H3
InChIKeyRGRPONOJAUJNSR-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.15
Rot. Bonds6

About 4-butoxy-1,1-difluorobut-3-en-2-one

4-butoxy-1,1-difluorobut-3-en-2-one (PubChem CID 86624087) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 4-butoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name4-butoxy-1,1-difluorobut-3-en-2-one
PubChem CID86624087
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name4-butoxy-1,1-difluorobut-3-en-2-one
SMILESCCCCOC=CC(=O)C(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-5-12-6-4-7(11)8(9)10/h4,6,8H,2-3,5H2,1H3
InChIKeyRGRPONOJAUJNSR-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 5709222
4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 2780395
(3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 5709626
(3E)-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 15892723
(Z)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 13418448
(1E)-1-ethoxy-4,4-difluoropent-1-en-3-one
CID 22473527
Butoxyvinyl trifluoromethyl ketone
CID 2782641
1,1,1-Trifluoro-4-methoxy-3-butene-2-one
CID 17804658
1,1,1-Trifluoro-4-methoxy-3-buten-2-one
CID 53727336
4-(t-Butoxy)-1,1,1-trifluorobut-3-en-2-one
CID 86181399
(E)-4-ethoxy-1-fluorobut-3-en-2-one
CID 88882778
(Z)-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 21860859

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of 4-butoxy-1,1-difluorobut-3-en-2-one (CID 86624087) is 4-butoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for 4-butoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for 4-butoxy-1,1-difluorobut-3-en-2-one is CCCCOC=CC(=O)C(F)F.
What is the InChIKey of 4-butoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is RGRPONOJAUJNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-3-5-12-6-4-7(11)8(9)10/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 4-butoxy-1,1-difluorobut-3-en-2-one?
4-butoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 178.18 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 86624087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).