[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid

C14H14BF2NO2 — CID 79710210

IUPAC[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid
SMILESCN(Cc1cc(F)cc(B(O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C14H14BF2NO2/c1-18(14-4-2-12(16)3-5-14)9-10-6-11(15(19)20)8-13(17)7-10/h2-8,19-20H,9H2,1H3
InChIKeyOYFXSMQHPSFFGU-UHFFFAOYSA-N
MW277.08 g/mol
LogP1.28
Rot. Bonds4

About [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid

[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid (PubChem CID 79710210) has the molecular formula C14H14BF2NO2 and a molecular weight of 277.08 g/mol. Its IUPAC name is [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid
PubChem CID79710210
Molecular FormulaC14H14BF2NO2
Molecular Weight277.08 g/mol
Exact Mass277.11
IUPAC Name[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid
SMILESCN(Cc1cc(F)cc(B(O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C14H14BF2NO2/c1-18(14-4-2-12(16)3-5-14)9-10-6-11(15(19)20)8-13(17)7-10/h2-8,19-20H,9H2,1H3
InChIKeyOYFXSMQHPSFFGU-UHFFFAOYSA-N
XLogP1.28
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid (CID 79710210) is [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid is CN(Cc1cc(F)cc(B(O)O)c1)c1ccc(F)cc1.
What is the InChIKey of [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid?
The InChIKey is OYFXSMQHPSFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BF2NO2/c1-18(14-4-2-12(16)3-5-14)9-10-6-11(15(19)20)8-13(17)7-10/h2-8,19-20H,9H2,1H3.
What are the key properties of [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid?
[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid has a molecular weight of 277.08 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid is sourced from PubChem (CID 79710210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).