(4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid

C12H18BF3O3 — CID 90036960

IUPAC(4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid
SMILESCCCCCCOC1(F)C(F)=CC=C(B(O)O)C1F
InChIInChI=1S/C12H18BF3O3/c1-2-3-4-5-8-19-12(16)10(14)7-6-9(11(12)15)13(17)18/h6-7,11,17-18H,2-5,8H2,1H3
InChIKeyQWGDVQDHYBZQQX-UHFFFAOYSA-N
MW278.08 g/mol
LogP2.39
Rot. Bonds7

About (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid

(4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid (PubChem CID 90036960) has the molecular formula C12H18BF3O3 and a molecular weight of 278.08 g/mol. Its IUPAC name is (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid
PubChem CID90036960
Molecular FormulaC12H18BF3O3
Molecular Weight278.08 g/mol
Exact Mass278.13
IUPAC Name(4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid
SMILESCCCCCCOC1(F)C(F)=CC=C(B(O)O)C1F
InChIInChI=1S/C12H18BF3O3/c1-2-3-4-5-8-19-12(16)10(14)7-6-9(11(12)15)13(17)18/h6-7,11,17-18H,2-5,8H2,1H3
InChIKeyQWGDVQDHYBZQQX-UHFFFAOYSA-N
XLogP2.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid?
The IUPAC name of (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid (CID 90036960) is (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid.
What is the SMILES notation for (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid?
The canonical SMILES for (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid is CCCCCCOC1(F)C(F)=CC=C(B(O)O)C1F.
What is the InChIKey of (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid?
The InChIKey is QWGDVQDHYBZQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BF3O3/c1-2-3-4-5-8-19-12(16)10(14)7-6-9(11(12)15)13(17)18/h6-7,11,17-18H,2-5,8H2,1H3.
What are the key properties of (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid?
(4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid has a molecular weight of 278.08 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-trifluoro-5-hexoxycyclohexa-1,3-dien-1-yl)boronic acid is sourced from PubChem (CID 90036960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).