(2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid

C12H16BF5O2 — CID 141064374

IUPAC(2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCCC1(B(O)O)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C12H16BF5O2/c1-2-3-4-5-6-12(13(19)20)10(17)8(15)7(14)9(16)11(12)18/h10,19-20H,2-6H2,1H3
InChIKeyUTRWEKUYFBIBGP-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.82
Rot. Bonds6

About (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid

(2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 141064374) has the molecular formula C12H16BF5O2 and a molecular weight of 298.06 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID141064374
Molecular FormulaC12H16BF5O2
Molecular Weight298.06 g/mol
Exact Mass298.12
IUPAC Name(2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCCC1(B(O)O)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C12H16BF5O2/c1-2-3-4-5-6-12(13(19)20)10(17)8(15)7(14)9(16)11(12)18/h10,19-20H,2-6H2,1H3
InChIKeyUTRWEKUYFBIBGP-UHFFFAOYSA-N
XLogP3.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid
CID 139733817
heptadecane;hypofluorous acid
CID 158426244
CID 131878919
CID 131878919
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
CID 46211086
boric acid;1-fluorooctane
CID 174838883
octane;sulfanediol
CID 158810031
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
methanol;undecane
CID 161373911
hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841
decane;heptane
CID 159049036
triacontane
CID 12535
dictane
CID 19848341

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid (CID 141064374) is (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid is CCCCCCC1(B(O)O)C(F)=C(F)C(F)=C(F)C1F.
What is the InChIKey of (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is UTRWEKUYFBIBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF5O2/c1-2-3-4-5-6-12(13(19)20)10(17)8(15)7(14)9(16)11(12)18/h10,19-20H,2-6H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid?
(2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 298.06 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 141064374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).