[2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid

C14H13BFNO4 — CID 99738152

IUPAC[2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid
SMILESCOc1ccc(NC(=O)c2cccc(B(O)O)c2F)cc1
InChIInChI=1S/C14H13BFNO4/c1-21-10-7-5-9(6-8-10)17-14(18)11-3-2-4-12(13(11)16)15(19)20/h2-8,19-20H,1H3,(H,17,18)
InChIKeyQMUDVTIZOKNRHD-UHFFFAOYSA-N
MW289.07 g/mol
LogP0.77
Rot. Bonds4

About [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid

[2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid (PubChem CID 99738152) has the molecular formula C14H13BFNO4 and a molecular weight of 289.07 g/mol. Its IUPAC name is [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid
PubChem CID99738152
Molecular FormulaC14H13BFNO4
Molecular Weight289.07 g/mol
Exact Mass289.09
IUPAC Name[2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid
SMILESCOc1ccc(NC(=O)c2cccc(B(O)O)c2F)cc1
InChIInChI=1S/C14H13BFNO4/c1-21-10-7-5-9(6-8-10)17-14(18)11-3-2-4-12(13(11)16)15(19)20/h2-8,19-20H,1H3,(H,17,18)
InChIKeyQMUDVTIZOKNRHD-UHFFFAOYSA-N
XLogP0.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
2-fluoro-N-[4-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 1287432
2,3-dichloro-N-(4-methoxyphenyl)benzamide
CID 881810
3-amino-N-(4-methoxyphenyl)-2-methylbenzamide
CID 16787137
5-chloro-N-(4-methoxyphenyl)naphthalene-1-carboxamide
CID 17101907
N-(4-fluorophenyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 1307045
2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 2227245
N-(4-methoxyphenyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]benzamide
CID 17398533
2-fluoro-N-[4-[3-(4-methoxyphenyl)-2-oxopropyl]phenyl]benzamide
CID 58422785
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
N-(4-methoxyphenyl)-2-[(S)-methylsulfinyl]benzamide
CID 39967717
2-[(2,6-difluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)benzamide
CID 29425469

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid (CID 99738152) is [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid is COc1ccc(NC(=O)c2cccc(B(O)O)c2F)cc1.
What is the InChIKey of [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid?
The InChIKey is QMUDVTIZOKNRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO4/c1-21-10-7-5-9(6-8-10)17-14(18)11-3-2-4-12(13(11)16)15(19)20/h2-8,19-20H,1H3,(H,17,18).
What are the key properties of [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid?
[2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid has a molecular weight of 289.07 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(4-methoxyphenyl)carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 99738152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).