(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid

C11H17BF2O3 — CID 139733817

IUPAC(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid
SMILESCCCCCC1(OB(O)O)C=CC=C(F)C1F
InChIInChI=1S/C11H17BF2O3/c1-2-3-4-7-11(17-12(15)16)8-5-6-9(13)10(11)14/h5-6,8,10,15-16H,2-4,7H2,1H3
InChIKeyOAZSULCWBVLPQO-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.05
Rot. Bonds6

About (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid

(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid (PubChem CID 139733817) has the molecular formula C11H17BF2O3 and a molecular weight of 246.06 g/mol. Its IUPAC name is (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid.

Molecular Properties

Compound Name(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid
PubChem CID139733817
Molecular FormulaC11H17BF2O3
Molecular Weight246.06 g/mol
Exact Mass246.12
IUPAC Name(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid
SMILESCCCCCC1(OB(O)O)C=CC=C(F)C1F
InChIInChI=1S/C11H17BF2O3/c1-2-3-4-7-11(17-12(15)16)8-5-6-9(13)10(11)14/h5-6,8,10,15-16H,2-4,7H2,1H3
InChIKeyOAZSULCWBVLPQO-UHFFFAOYSA-N
XLogP2.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.05
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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Related Compounds

(2,3,4,5,6-pentafluoro-1-hexylcyclohexa-2,4-dien-1-yl)boronic acid
CID 141064374
5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
CID 67861957
6-butyl-6-methoxycyclohexa-2,4-dien-1-ol
CID 67914629
2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
CID 71093592
2,6-dipentyl-1H-pyridine-2-carboxylic acid
CID 70482492
nonadecoxyboronic acid
CID 154133434
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
CID 46211086
copper;hexoxyboronic acid
CID 174901938
azane;hexoxyboronic acid
CID 174594578
(4-pentadecoxyphenoxy)boronic acid
CID 142763909
6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 154087876
(4-decoxyphenoxy)boronic acid
CID 54526800

Frequently Asked Questions

What is the IUPAC name of (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid?
The IUPAC name of (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid (CID 139733817) is (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid.
What is the SMILES notation for (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid?
The canonical SMILES for (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid is CCCCCC1(OB(O)O)C=CC=C(F)C1F.
What is the InChIKey of (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid?
The InChIKey is OAZSULCWBVLPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BF2O3/c1-2-3-4-7-11(17-12(15)16)8-5-6-9(13)10(11)14/h5-6,8,10,15-16H,2-4,7H2,1H3.
What are the key properties of (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid?
(5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid has a molecular weight of 246.06 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoro-1-pentylcyclohexa-2,4-dien-1-yl)oxyboronic acid is sourced from PubChem (CID 139733817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).