(2,6-difluoro-4-propylphenyl)boronic acid

C9H11BF2O2 — CID 19783701

IUPAC(2,6-difluoro-4-propylphenyl)boronic acid
SMILESCCCc1cc(F)c(B(O)O)c(F)c1
InChIInChI=1S/C9H11BF2O2/c1-2-3-6-4-7(11)9(10(13)14)8(12)5-6/h4-5,13-14H,2-3H2,1H3
InChIKeyMGAVQINVJUZEGY-UHFFFAOYSA-N
MW199.99 g/mol
LogP0.60
Rot. Bonds3

About (2,6-difluoro-4-propylphenyl)boronic acid

(2,6-difluoro-4-propylphenyl)boronic acid (PubChem CID 19783701) has the molecular formula C9H11BF2O2 and a molecular weight of 199.99 g/mol. Its IUPAC name is (2,6-difluoro-4-propylphenyl)boronic acid.

Molecular Properties

Compound Name(2,6-difluoro-4-propylphenyl)boronic acid
PubChem CID19783701
Molecular FormulaC9H11BF2O2
Molecular Weight199.99 g/mol
Exact Mass200.08
IUPAC Name(2,6-difluoro-4-propylphenyl)boronic acid
SMILESCCCc1cc(F)c(B(O)O)c(F)c1
InChIInChI=1S/C9H11BF2O2/c1-2-3-6-4-7(11)9(10(13)14)8(12)5-6/h4-5,13-14H,2-3H2,1H3
InChIKeyMGAVQINVJUZEGY-UHFFFAOYSA-N
XLogP0.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.99
LogP ≤ 50.60
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

(4-ethyl-2,6-difluorophenyl)boronic acid
CID 135395616
2,6-difluoro-4-propylaniline
CID 19781718
2,3-difluoro-5-propylphenol;ethane
CID 143889142
2-(bromomethyl)-1,3-difluoro-5-propylbenzene
CID 142578213
2-bromo-6-fluoro-4-propylphenol
CID 69428563
(2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid
CID 141479444
1,3-difluoro-5-propylbenzene;fluoromethane
CID 143588669
1,2-difluoro-4-propylbenzene;methane
CID 160697343
(2-fluoro-4-pentylphenyl)boronic acid
CID 54278063
1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid
CID 158865853
2-[difluoro(methoxy)methyl]-1,3-difluoro-5-propylbenzene
CID 20705700
(3,5-dipropylphenyl)methanol
CID 23592581

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-4-propylphenyl)boronic acid?
The IUPAC name of (2,6-difluoro-4-propylphenyl)boronic acid (CID 19783701) is (2,6-difluoro-4-propylphenyl)boronic acid.
What is the SMILES notation for (2,6-difluoro-4-propylphenyl)boronic acid?
The canonical SMILES for (2,6-difluoro-4-propylphenyl)boronic acid is CCCc1cc(F)c(B(O)O)c(F)c1.
What is the InChIKey of (2,6-difluoro-4-propylphenyl)boronic acid?
The InChIKey is MGAVQINVJUZEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF2O2/c1-2-3-6-4-7(11)9(10(13)14)8(12)5-6/h4-5,13-14H,2-3H2,1H3.
What are the key properties of (2,6-difluoro-4-propylphenyl)boronic acid?
(2,6-difluoro-4-propylphenyl)boronic acid has a molecular weight of 199.99 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-4-propylphenyl)boronic acid is sourced from PubChem (CID 19783701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).