[2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid

C15H22BFO3 — CID 151058470

IUPAC[2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid
SMILESCCCC1CCC(c2cccc(OB(O)O)c2F)CC1
InChIInChI=1S/C15H22BFO3/c1-2-4-11-7-9-12(10-8-11)13-5-3-6-14(15(13)17)20-16(18)19/h3,5-6,11-12,18-19H,2,4,7-10H2,1H3
InChIKeyMFQQUAMRDHSVCU-UHFFFAOYSA-N
MW280.15 g/mol
LogP3.25
Rot. Bonds5

About [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid

[2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid (PubChem CID 151058470) has the molecular formula C15H22BFO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid
PubChem CID151058470
Molecular FormulaC15H22BFO3
Molecular Weight280.15 g/mol
Exact Mass280.16
IUPAC Name[2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid
SMILESCCCC1CCC(c2cccc(OB(O)O)c2F)CC1
InChIInChI=1S/C15H22BFO3/c1-2-4-11-7-9-12(10-8-11)13-5-3-6-14(15(13)17)20-16(18)19/h3,5-6,11-12,18-19H,2,4,7-10H2,1H3
InChIKeyMFQQUAMRDHSVCU-UHFFFAOYSA-N
XLogP3.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-ethyl-3-fluoro-4-(4-propylcyclohexyl)benzene
CID 118312086
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
2,4-difluoro-1-(4-propylcyclohexyl)benzene
CID 20677019
2-bromo-6-(4-propylcyclohexyl)phenol
CID 162716944
1-chloro-2-fluoro-3-(3-propylcyclopentyl)benzene
CID 166167692
2,3-difluoro-1-(1,1,2,2,2-pentadeuterioethoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 142671423
1-but-1-enoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 123313096
1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene
CID 174722829
1,2-bis(fluoromethoxy)-3-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139930962

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid?
The IUPAC name of [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid (CID 151058470) is [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid.
What is the SMILES notation for [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid?
The canonical SMILES for [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid is CCCC1CCC(c2cccc(OB(O)O)c2F)CC1.
What is the InChIKey of [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid?
The InChIKey is MFQQUAMRDHSVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFO3/c1-2-4-11-7-9-12(10-8-11)13-5-3-6-14(15(13)17)20-16(18)19/h3,5-6,11-12,18-19H,2,4,7-10H2,1H3.
What are the key properties of [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid?
[2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid has a molecular weight of 280.15 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(4-propylcyclohexyl)phenoxy]boronic acid is sourced from PubChem (CID 151058470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).