ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid

C8H14BFO — CID 123589973

IUPACethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid
SMILESCC=CC(F)=C(C)B(O)CC
InChIInChI=1S/C8H14BFO/c1-4-6-8(10)7(3)9(11)5-2/h4,6,11H,5H2,1-3H3
InChIKeyJVLSSFJTJPXGPF-UHFFFAOYSA-N
MW156.01 g/mol
LogP2.35
Rot. Bonds3

About ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid

ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid (PubChem CID 123589973) has the molecular formula C8H14BFO and a molecular weight of 156.01 g/mol. Its IUPAC name is ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid.

Molecular Properties

Compound Nameethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid
PubChem CID123589973
Molecular FormulaC8H14BFO
Molecular Weight156.01 g/mol
Exact Mass156.11
IUPAC Nameethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid
SMILESCC=CC(F)=C(C)B(O)CC
InChIInChI=1S/C8H14BFO/c1-4-6-8(10)7(3)9(11)5-2/h4,6,11H,5H2,1-3H3
InChIKeyJVLSSFJTJPXGPF-UHFFFAOYSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.01
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-methylhepta-2,4-diene
CID 123466906
(2Z,4E)-2,3-difluorohexa-2,4-diene
CID 142531595
(2Z,4Z)-3-fluorohexa-2,4-diene-2-thiol
CID 167239113
(3Z,5Z)-3,4-difluoro-2-methylhepta-1,3,5-triene
CID 143399324
(2E,4E,6E)-3,5-difluoro-4-methylocta-2,4,6-triene
CID 88889266
(2E,4E,6E)-2,5-difluoro-4-methylocta-2,4,6-triene
CID 88928216
CID 123497420
CID 123497420
ethene;(2E,4Z)-3-fluorohexa-2,4-diene
CID 143779998
(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-triene
CID 89381383
(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile
CID 146499155
(2E)-3-fluorohepta-2,4-diene
CID 143797404
(6E)-6-fluoro-2-methylocta-1,3,6-triene
CID 143501588

Frequently Asked Questions

What is the IUPAC name of ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid?
The IUPAC name of ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid (CID 123589973) is ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid.
What is the SMILES notation for ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid?
The canonical SMILES for ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid is CC=CC(F)=C(C)B(O)CC.
What is the InChIKey of ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid?
The InChIKey is JVLSSFJTJPXGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BFO/c1-4-6-8(10)7(3)9(11)5-2/h4,6,11H,5H2,1-3H3.
What are the key properties of ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid?
ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid has a molecular weight of 156.01 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(3-fluorohexa-2,4-dien-2-yl)borinic acid is sourced from PubChem (CID 123589973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).