(5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane

C12H13BBrFO2 — CID 70140767

IUPAC(5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane
SMILESC=CCOB(OCC=C)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BBrFO2/c1-3-7-16-13(17-8-4-2)11-9-10(14)5-6-12(11)15/h3-6,9H,1-2,7-8H2
InChIKeyHWGRXBXXALTPFM-UHFFFAOYSA-N
MW298.95 g/mol
LogP2.69
Rot. Bonds7

About (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane

(5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane (PubChem CID 70140767) has the molecular formula C12H13BBrFO2 and a molecular weight of 298.95 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane
PubChem CID70140767
Molecular FormulaC12H13BBrFO2
Molecular Weight298.95 g/mol
Exact Mass298.02
IUPAC Name(5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane
SMILESC=CCOB(OCC=C)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BBrFO2/c1-3-7-16-13(17-8-4-2)11-9-10(14)5-6-12(11)15/h3-6,9H,1-2,7-8H2
InChIKeyHWGRXBXXALTPFM-UHFFFAOYSA-N
XLogP2.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.95
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane?
The IUPAC name of (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane (CID 70140767) is (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane?
The canonical SMILES for (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane is C=CCOB(OCC=C)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane?
The InChIKey is HWGRXBXXALTPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BBrFO2/c1-3-7-16-13(17-8-4-2)11-9-10(14)5-6-12(11)15/h3-6,9H,1-2,7-8H2.
What are the key properties of (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane?
(5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane has a molecular weight of 298.95 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-bis(prop-2-enoxy)borane is sourced from PubChem (CID 70140767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).