[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid

C12H17BFNO3 — CID 140918757

IUPAC[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid
SMILESCC(C)CN(C)C(=O)c1cccc(B(O)O)c1F
InChIInChI=1S/C12H17BFNO3/c1-8(2)7-15(3)12(16)9-5-4-6-10(11(9)14)13(17)18/h4-6,8,17-18H,7H2,1-3H3
InChIKeyITHWTNVZXSKHDT-UHFFFAOYSA-N
MW253.08 g/mol
LogP0.23
Rot. Bonds4

About [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid

[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid (PubChem CID 140918757) has the molecular formula C12H17BFNO3 and a molecular weight of 253.08 g/mol. Its IUPAC name is [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid
PubChem CID140918757
Molecular FormulaC12H17BFNO3
Molecular Weight253.08 g/mol
Exact Mass253.13
IUPAC Name[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid
SMILESCC(C)CN(C)C(=O)c1cccc(B(O)O)c1F
InChIInChI=1S/C12H17BFNO3/c1-8(2)7-15(3)12(16)9-5-4-6-10(11(9)14)13(17)18/h4-6,8,17-18H,7H2,1-3H3
InChIKeyITHWTNVZXSKHDT-UHFFFAOYSA-N
XLogP0.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 55110703
2-fluoro-N-methyl-N-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 140918741
3-hydroxy-N,2-dimethyl-N-(2-methylpropyl)benzamide
CID 82829951
2-amino-3-fluoro-N-methyl-N-(2-methylpropyl)pyridine-4-carboxamide
CID 105384771
N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid
CID 158042640
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
2,3-difluoro-N-(2-methylpropyl)-N-pentan-3-ylbenzamide
CID 79484068
2-(2-amino-2-oxoethoxy)-N-methyl-N-(2-methylpropyl)benzamide
CID 134005920
2,3-difluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 80710110
2-ethoxy-N-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 134005816
3-(chloromethyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 43271895

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid (CID 140918757) is [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid is CC(C)CN(C)C(=O)c1cccc(B(O)O)c1F.
What is the InChIKey of [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid?
The InChIKey is ITHWTNVZXSKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO3/c1-8(2)7-15(3)12(16)9-5-4-6-10(11(9)14)13(17)18/h4-6,8,17-18H,7H2,1-3H3.
What are the key properties of [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid?
[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid has a molecular weight of 253.08 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 140918757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).