(5-cyclopropyl-2,4-difluorophenyl)boronic acid

C9H9BF2O2 — CID 164891697

IUPAC(5-cyclopropyl-2,4-difluorophenyl)boronic acid
SMILESOB(O)c1cc(C2CC2)c(F)cc1F
InChIInChI=1S/C9H9BF2O2/c11-8-4-9(12)7(10(13)14)3-6(8)5-1-2-5/h3-5,13-14H,1-2H2
InChIKeyWSISCCUPFINRQR-UHFFFAOYSA-N
MW197.98 g/mol
LogP0.52
Rot. Bonds2

About (5-cyclopropyl-2,4-difluorophenyl)boronic acid

(5-cyclopropyl-2,4-difluorophenyl)boronic acid (PubChem CID 164891697) has the molecular formula C9H9BF2O2 and a molecular weight of 197.98 g/mol. Its IUPAC name is (5-cyclopropyl-2,4-difluorophenyl)boronic acid.

Molecular Properties

Compound Name(5-cyclopropyl-2,4-difluorophenyl)boronic acid
PubChem CID164891697
Molecular FormulaC9H9BF2O2
Molecular Weight197.98 g/mol
Exact Mass198.07
IUPAC Name(5-cyclopropyl-2,4-difluorophenyl)boronic acid
SMILESOB(O)c1cc(C2CC2)c(F)cc1F
InChIInChI=1S/C9H9BF2O2/c11-8-4-9(12)7(10(13)14)3-6(8)5-1-2-5/h3-5,13-14H,1-2H2
InChIKeyWSISCCUPFINRQR-UHFFFAOYSA-N
XLogP0.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.98
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-2,4-difluorophenyl)boronic acid?
The IUPAC name of (5-cyclopropyl-2,4-difluorophenyl)boronic acid (CID 164891697) is (5-cyclopropyl-2,4-difluorophenyl)boronic acid.
What is the SMILES notation for (5-cyclopropyl-2,4-difluorophenyl)boronic acid?
The canonical SMILES for (5-cyclopropyl-2,4-difluorophenyl)boronic acid is OB(O)c1cc(C2CC2)c(F)cc1F.
What is the InChIKey of (5-cyclopropyl-2,4-difluorophenyl)boronic acid?
The InChIKey is WSISCCUPFINRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF2O2/c11-8-4-9(12)7(10(13)14)3-6(8)5-1-2-5/h3-5,13-14H,1-2H2.
What are the key properties of (5-cyclopropyl-2,4-difluorophenyl)boronic acid?
(5-cyclopropyl-2,4-difluorophenyl)boronic acid has a molecular weight of 197.98 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-2,4-difluorophenyl)boronic acid is sourced from PubChem (CID 164891697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).