2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid

C26H34BBrF2N6O2 — CID 159338309

IUPAC2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid
SMILESCC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(Br)c1N.Cn1cc(B(O)O)cn1
InChIInChI=1S/C13H16FN3.C9H11BrFN.C4H7BN2O2/c1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9;1-5(2)7-3-6(11)4-8(10)9(7)12;1-7-3-4(2-6-7)5(8)9/h4-8H,15H2,1-3H3;3-5H,12H2,1-2H3;2-3,8-9H,1H3
InChIKeyLFVAZFLWOYCJND-UHFFFAOYSA-N
MW591.31 g/mol
LogP4.33
Rot. Bonds4

About 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid

2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid (PubChem CID 159338309) has the molecular formula C26H34BBrF2N6O2 and a molecular weight of 591.31 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid
PubChem CID159338309
Molecular FormulaC26H34BBrF2N6O2
Molecular Weight591.31 g/mol
Exact Mass590.20
IUPAC Name2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid
SMILESCC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(Br)c1N.Cn1cc(B(O)O)cn1
InChIInChI=1S/C13H16FN3.C9H11BrFN.C4H7BN2O2/c1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9;1-5(2)7-3-6(11)4-8(10)9(7)12;1-7-3-4(2-6-7)5(8)9/h4-8H,15H2,1-3H3;3-5H,12H2,1-2H3;2-3,8-9H,1H3
InChIKeyLFVAZFLWOYCJND-UHFFFAOYSA-N
XLogP4.33
TPSA128.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.31
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)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

Related Compounds

1-[2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-iodopyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]-4-iodopyrazole
CID 139578317
2-Bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157275260
1-[2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazole
CID 161490049
5-Bromo-2-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid;5-(1-methylpyrazol-4-yl)-2-propan-2-ylaniline
CID 157831457
5-bromo-2,3-dihydro-1H-inden-4-amine;(1-methylpyrazol-4-yl)boronic acid;5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-4-amine
CID 158260144

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid?
The IUPAC name of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid (CID 159338309) is 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid.
What is the SMILES notation for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid?
The canonical SMILES for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid is CC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(Br)c1N.Cn1cc(B(O)O)cn1.
What is the InChIKey of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid?
The InChIKey is LFVAZFLWOYCJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3.C9H11BrFN.C4H7BN2O2/c1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9;1-5(2)7-3-6(11)4-8(10)9(7)12;1-7-3-4(2-6-7)5(8)9/h4-8H,15H2,1-3H3;3-5H,12H2,1-2H3;2-3,8-9H,1H3.
What are the key properties of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid?
2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid has a molecular weight of 591.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 159338309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).