[5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid

C14H21BFNO3 — CID 153294044

IUPAC[5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid
SMILESCc1c(F)cc(C(=O)N(C(C)C)C(C)C)cc1B(O)O
InChIInChI=1S/C14H21BFNO3/c1-8(2)17(9(3)4)14(18)11-6-12(15(19)20)10(5)13(16)7-11/h6-9,19-20H,1-5H3
InChIKeyDBVRUVHZUIZOGE-UHFFFAOYSA-N
MW281.14 g/mol
LogP1.07
Rot. Bonds4

About [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid

[5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid (PubChem CID 153294044) has the molecular formula C14H21BFNO3 and a molecular weight of 281.14 g/mol. Its IUPAC name is [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid
PubChem CID153294044
Molecular FormulaC14H21BFNO3
Molecular Weight281.14 g/mol
Exact Mass281.16
IUPAC Name[5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid
SMILESCc1c(F)cc(C(=O)N(C(C)C)C(C)C)cc1B(O)O
InChIInChI=1S/C14H21BFNO3/c1-8(2)17(9(3)4)14(18)11-6-12(15(19)20)10(5)13(16)7-11/h6-9,19-20H,1-5H3
InChIKeyDBVRUVHZUIZOGE-UHFFFAOYSA-N
XLogP1.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid?
The IUPAC name of [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid (CID 153294044) is [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid.
What is the SMILES notation for [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid?
The canonical SMILES for [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid is Cc1c(F)cc(C(=O)N(C(C)C)C(C)C)cc1B(O)O.
What is the InChIKey of [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid?
The InChIKey is DBVRUVHZUIZOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO3/c1-8(2)17(9(3)4)14(18)11-6-12(15(19)20)10(5)13(16)7-11/h6-9,19-20H,1-5H3.
What are the key properties of [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid?
[5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid has a molecular weight of 281.14 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[di(propan-2-yl)carbamoyl]-3-fluoro-2-methylphenyl]boronic acid is sourced from PubChem (CID 153294044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).