[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid

C12H17BFNO3 — CID 164711167

IUPAC[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
SMILESCCC(C)CNC(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C12H17BFNO3/c1-3-8(2)7-15-12(16)9-4-10(13(17)18)6-11(14)5-9/h4-6,8,17-18H,3,7H2,1-2H3,(H,15,16)
InChIKeyKGBLMIPWLFSOIN-UHFFFAOYSA-N
MW253.08 g/mol
LogP0.28
Rot. Bonds5

About [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid

[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid (PubChem CID 164711167) has the molecular formula C12H17BFNO3 and a molecular weight of 253.08 g/mol. Its IUPAC name is [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
PubChem CID164711167
Molecular FormulaC12H17BFNO3
Molecular Weight253.08 g/mol
Exact Mass253.13
IUPAC Name[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
SMILESCCC(C)CNC(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C12H17BFNO3/c1-3-8(2)7-15-12(16)9-4-10(13(17)18)6-11(14)5-9/h4-6,8,17-18H,3,7H2,1-2H3,(H,15,16)
InChIKeyKGBLMIPWLFSOIN-UHFFFAOYSA-N
XLogP0.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 50.28
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

1-N,3-N,5-N-tris(2-methylbutyl)benzene-1,3,5-tricarboxamide
CID 70884498
ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164968228
N-[(2R)-2-(ethylamino)propyl]-3,5-difluorobenzamide
CID 120653813
[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
CID 134068208
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
CID 44717543
2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 163369841
3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031989
N-(2-aminobutyl)-3-bromo-5-fluorobenzamide
CID 63731163
4-amino-N-(2-methylbutyl)benzamide
CID 22242294
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid (CID 164711167) is [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid is CCC(C)CNC(=O)c1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid?
The InChIKey is KGBLMIPWLFSOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO3/c1-3-8(2)7-15-12(16)9-4-10(13(17)18)6-11(14)5-9/h4-6,8,17-18H,3,7H2,1-2H3,(H,15,16).
What are the key properties of [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid?
[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid has a molecular weight of 253.08 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 164711167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).