3-fluorobut-3-en-2-one

C8H10F2O2 — CID 158766969

IUPAC3-fluorobut-3-en-2-one
SMILESC=C(F)C(C)=O.C=C(F)C(C)=O
InChIInChI=1S/2C4H5FO/c2*1-3(5)4(2)6/h2*1H2,2H3
InChIKeyIPJOROBHEYUHMH-UHFFFAOYSA-N
MW176.16 g/mol
LogP2.12
Rot. Bonds2

About 3-fluorobut-3-en-2-one

3-fluorobut-3-en-2-one (PubChem CID 158766969) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is 3-fluorobut-3-en-2-one.

Molecular Properties

Compound Name3-fluorobut-3-en-2-one
PubChem CID158766969
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name3-fluorobut-3-en-2-one
SMILESC=C(F)C(C)=O.C=C(F)C(C)=O
InChIInChI=1S/2C4H5FO/c2*1-3(5)4(2)6/h2*1H2,2H3
InChIKeyIPJOROBHEYUHMH-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 52.12
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

(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 143571697
acetyl fluoride;hydrochloride
CID 157205007
2-fluoro-4-methylpent-1-en-3-one
CID 135183491
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
2-fluoroprop-2-enoic acid;hydrochloride
CID 87142297
propan-2-one;zirconium
CID 87087539
acetic acid;2-methylprop-1-ene
CID 139328555
ethane;(Z)-4-fluoro-3-methylpent-3-en-2-one
CID 162375654
N-(2,2-dimethylpropyl)-2-fluoroprop-2-enamide
CID 155070864
3-(methylideneamino)oxybut-3-en-2-one
CID 144823891
2-oxopropanoic acid;titanium;zirconium
CID 174908427

Frequently Asked Questions

What is the IUPAC name of 3-fluorobut-3-en-2-one?
The IUPAC name of 3-fluorobut-3-en-2-one (CID 158766969) is 3-fluorobut-3-en-2-one.
What is the SMILES notation for 3-fluorobut-3-en-2-one?
The canonical SMILES for 3-fluorobut-3-en-2-one is C=C(F)C(C)=O.C=C(F)C(C)=O.
What is the InChIKey of 3-fluorobut-3-en-2-one?
The InChIKey is IPJOROBHEYUHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5FO/c2*1-3(5)4(2)6/h2*1H2,2H3.
What are the key properties of 3-fluorobut-3-en-2-one?
3-fluorobut-3-en-2-one has a molecular weight of 176.16 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobut-3-en-2-one is sourced from PubChem (CID 158766969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).