[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid

C14H13BFNO3 — CID 135741408

IUPAC[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(F)cc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H13BFNO3/c16-13-6-4-10(5-7-13)9-17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,9H2,(H,17,18)
InChIKeyBUQIGZOWJOLSAN-UHFFFAOYSA-N
MW273.07 g/mol
LogP0.44
Rot. Bonds4

About [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid

[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid (PubChem CID 135741408) has the molecular formula C14H13BFNO3 and a molecular weight of 273.07 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
PubChem CID135741408
Molecular FormulaC14H13BFNO3
Molecular Weight273.07 g/mol
Exact Mass273.10
IUPAC Name[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(F)cc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H13BFNO3/c16-13-6-4-10(5-7-13)9-17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,9H2,(H,17,18)
InChIKeyBUQIGZOWJOLSAN-UHFFFAOYSA-N
XLogP0.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741409
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
N-[[4-(aminomethyl)phenyl]methyl]-3-fluorobenzamide
CID 54936495
[3-(ethylcarbamoyl)phenyl]boronic acid
CID 3607123
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)benzamide
CID 7603190
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
3-N-[(2-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054654
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 134039269
1-N-[(4-fluorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054659
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
N-[(4-fluorophenyl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 26796224

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid (CID 135741408) is [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid is O=C(NCc1ccc(F)cc1)c1cccc(B(O)O)c1.
What is the InChIKey of [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid?
The InChIKey is BUQIGZOWJOLSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO3/c16-13-6-4-10(5-7-13)9-17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,9H2,(H,17,18).
What are the key properties of [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid?
[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid has a molecular weight of 273.07 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 135741408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).