(2,5-difluoro-4-pentylphenyl)boronic acid

C11H15BF2O2 — CID 54088623

IUPAC(2,5-difluoro-4-pentylphenyl)boronic acid
SMILESCCCCCc1cc(F)c(B(O)O)cc1F
InChIInChI=1S/C11H15BF2O2/c1-2-3-4-5-8-6-11(14)9(12(15)16)7-10(8)13/h6-7,15-16H,2-5H2,1H3
InChIKeyMSGVLQDGYGHCPG-UHFFFAOYSA-N
MW228.05 g/mol
LogP1.38
Rot. Bonds5

About (2,5-difluoro-4-pentylphenyl)boronic acid

(2,5-difluoro-4-pentylphenyl)boronic acid (PubChem CID 54088623) has the molecular formula C11H15BF2O2 and a molecular weight of 228.05 g/mol. Its IUPAC name is (2,5-difluoro-4-pentylphenyl)boronic acid.

Molecular Properties

Compound Name(2,5-difluoro-4-pentylphenyl)boronic acid
PubChem CID54088623
Molecular FormulaC11H15BF2O2
Molecular Weight228.05 g/mol
Exact Mass228.11
IUPAC Name(2,5-difluoro-4-pentylphenyl)boronic acid
SMILESCCCCCc1cc(F)c(B(O)O)cc1F
InChIInChI=1S/C11H15BF2O2/c1-2-3-4-5-8-6-11(14)9(12(15)16)7-10(8)13/h6-7,15-16H,2-5H2,1H3
InChIKeyMSGVLQDGYGHCPG-UHFFFAOYSA-N
XLogP1.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 51.38
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

1,4-difluoro-2-methyl-5-pentylbenzene
CID 58718854
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
(2-fluoro-4-pentylphenyl)boronic acid
CID 54278063
4-butyl-2,5-difluoroaniline
CID 107616102
1-butyl-4-[4-[4-(4-butyl-2,5-difluorophenyl)-2,5-difluorophenyl]-2,5-difluorophenyl]-2,5-difluorobenzene
CID 59906802
[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid
CID 158120575
2,4-difluoro-1-pentylbenzene
CID 20770613
4-fluoro-3-octylaniline
CID 70083692
1-[difluoro(methoxy)methyl]-2,5-difluoro-4-pentylbenzene
CID 58719084
2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol
CID 151687437
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
(3-fluoro-4-nonylphenyl)methanol
CID 174919502

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-pentylphenyl)boronic acid?
The IUPAC name of (2,5-difluoro-4-pentylphenyl)boronic acid (CID 54088623) is (2,5-difluoro-4-pentylphenyl)boronic acid.
What is the SMILES notation for (2,5-difluoro-4-pentylphenyl)boronic acid?
The canonical SMILES for (2,5-difluoro-4-pentylphenyl)boronic acid is CCCCCc1cc(F)c(B(O)O)cc1F.
What is the InChIKey of (2,5-difluoro-4-pentylphenyl)boronic acid?
The InChIKey is MSGVLQDGYGHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BF2O2/c1-2-3-4-5-8-6-11(14)9(12(15)16)7-10(8)13/h6-7,15-16H,2-5H2,1H3.
What are the key properties of (2,5-difluoro-4-pentylphenyl)boronic acid?
(2,5-difluoro-4-pentylphenyl)boronic acid has a molecular weight of 228.05 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-pentylphenyl)boronic acid is sourced from PubChem (CID 54088623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).