[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid

C15H18BFO2 — CID 154506321

IUPAC[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCCc1ccc(C2=CC=CCC2(F)B(O)O)cc1
InChIInChI=1S/C15H18BFO2/c1-2-5-12-7-9-13(10-8-12)14-6-3-4-11-15(14,17)16(18)19/h3-4,6-10,18-19H,2,5,11H2,1H3
InChIKeyOYGVORFSZYEDAL-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.70
Rot. Bonds4

About [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid

[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 154506321) has the molecular formula C15H18BFO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID154506321
Molecular FormulaC15H18BFO2
Molecular Weight260.12 g/mol
Exact Mass260.14
IUPAC Name[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCCc1ccc(C2=CC=CCC2(F)B(O)O)cc1
InChIInChI=1S/C15H18BFO2/c1-2-5-12-7-9-13(10-8-12)14-6-3-4-11-15(14,17)16(18)19/h3-4,6-10,18-19H,2,5,11H2,1H3
InChIKeyOYGVORFSZYEDAL-UHFFFAOYSA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid
CID 151882628
[4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene
CID 160834233
5,5,6,6-tetrafluoro-1-propyl-4-[5,5,6,6-tetrafluoro-4-(4-propylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene
CID 121476289
1-ethyl-2,2,3,3-tetrafluoro-4-[4-(4-propylphenyl)phenyl]cyclohexane-1,4-diol
CID 162620984
ethane;1-ethyl-4-(4-propylphenyl)benzene
CID 142388235
(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174994822
1-[(1-fluorocyclopropyl)methoxy]-4-propylbenzene
CID 178142257
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
1-methyl-4-propylbenzene;molecular fluorine
CID 167533310
1-ethyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 58975771
5-(4-propylphenyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)pyridine
CID 121476271
2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene
CID 154008715

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid (CID 154506321) is [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid is CCCc1ccc(C2=CC=CCC2(F)B(O)O)cc1.
What is the InChIKey of [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is OYGVORFSZYEDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BFO2/c1-2-5-12-7-9-13(10-8-12)14-6-3-4-11-15(14,17)16(18)19/h3-4,6-10,18-19H,2,5,11H2,1H3.
What are the key properties of [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 260.12 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 154506321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).