(4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde

C19H22B2F2O4 — CID 90879774

IUPAC(4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde
SMILESCB(O)c1ccc(F)cc1C=O.CB(OC(C)C)c1ccc(F)cc1C=O
InChIInChI=1S/C11H14BFO2.C8H8BFO2/c1-8(2)15-12(3)11-5-4-10(13)6-9(11)7-14;1-9(12)8-3-2-7(10)4-6(8)5-11/h4-8H,1-3H3;2-5,12H,1H3
InChIKeyHREJJALMTJNSKV-UHFFFAOYSA-N
MW374.00 g/mol
LogP2.35
Rot. Bonds6

About (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde

(4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde (PubChem CID 90879774) has the molecular formula C19H22B2F2O4 and a molecular weight of 374.00 g/mol. Its IUPAC name is (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde.

Molecular Properties

Compound Name(4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde
PubChem CID90879774
Molecular FormulaC19H22B2F2O4
Molecular Weight374.00 g/mol
Exact Mass374.17
IUPAC Name(4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde
SMILESCB(O)c1ccc(F)cc1C=O.CB(OC(C)C)c1ccc(F)cc1C=O
InChIInChI=1S/C11H14BFO2.C8H8BFO2/c1-8(2)15-12(3)11-5-4-10(13)6-9(11)7-14;1-9(12)8-3-2-7(10)4-6(8)5-11/h4-8H,1-3H3;2-5,12H,1H3
InChIKeyHREJJALMTJNSKV-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.00
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde?
The IUPAC name of (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde (CID 90879774) is (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde.
What is the SMILES notation for (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde?
The canonical SMILES for (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde is CB(O)c1ccc(F)cc1C=O.CB(OC(C)C)c1ccc(F)cc1C=O.
What is the InChIKey of (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde?
The InChIKey is HREJJALMTJNSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFO2.C8H8BFO2/c1-8(2)15-12(3)11-5-4-10(13)6-9(11)7-14;1-9(12)8-3-2-7(10)4-6(8)5-11/h4-8H,1-3H3;2-5,12H,1H3.
What are the key properties of (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde?
(4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde has a molecular weight of 374.00 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-formylphenyl)-methylborinic acid;5-fluoro-2-[methyl(propan-2-yloxy)boranyl]benzaldehyde is sourced from PubChem (CID 90879774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).