3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid

C32H36BBr2FN4O2 — CID 160601896

IUPAC3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid
SMILESCNc1cccc(-c2cccnc2)c1.CNc1cccc(Br)c1.Nc1cccc(Br)c1.OB(O)c1ccccc1.[2H]CF
InChIInChI=1S/C12H12N2.C7H8BrN.C6H7BO2.C6H6BrN.CH3F/c1-13-12-6-2-4-10(8-12)11-5-3-7-14-9-11;1-9-7-4-2-3-6(8)5-7;8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;1-2/h2-9,13H,1H3;2-5,9H,1H3;1-5,8-9H;1-4H,8H2;1H3/i;;;;1D
InChIKeyREJOQGUSOFPABB-KBJZJHATSA-N
MW699.29 g/mol
LogP7.26
Rot. Bonds4

About 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid

3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid (PubChem CID 160601896) has the molecular formula C32H36BBr2FN4O2 and a molecular weight of 699.29 g/mol. Its IUPAC name is 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid.

Molecular Properties

Compound Name3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid
PubChem CID160601896
Molecular FormulaC32H36BBr2FN4O2
Molecular Weight699.29 g/mol
Exact Mass697.13
IUPAC Name3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid
SMILESCNc1cccc(-c2cccnc2)c1.CNc1cccc(Br)c1.Nc1cccc(Br)c1.OB(O)c1ccccc1.[2H]CF
InChIInChI=1S/C12H12N2.C7H8BrN.C6H7BO2.C6H6BrN.CH3F/c1-13-12-6-2-4-10(8-12)11-5-3-7-14-9-11;1-9-7-4-2-3-6(8)5-7;8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;1-2/h2-9,13H,1H3;2-5,9H,1H3;1-5,8-9H;1-4H,8H2;1H3/i;;;;1D
InChIKeyREJOQGUSOFPABB-KBJZJHATSA-N
XLogP7.26
TPSA103.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.29
LogP ≤ 57.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylaniline;dihydrochloride
CID 21146183
3-[4-[3-(methylamino)phenyl]-6-phenyl-1,3,5-triazin-2-yl]aniline
CID 143239836
1-phenyl-2-(3-pyridin-3-ylphenyl)hydrazine
CID 162041560
1-bromo-3-phenylbenzene;3-[(3-phenylphenyl)methyl]pyridine;pyridin-3-amine
CID 159368592
(3-bromophenyl)boronic acid;pyridine
CID 174970382
3-(4-bromophenyl)pyridine;deuterium monohydride;methane;(4-pyridin-3-ylphenyl)boronic acid
CID 161239163
2-N-(3-pyridin-3-ylphenyl)benzene-1,2-diamine
CID 155166401
methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid
CID 158556507
3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline
CID 143239907
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
3-bromopyridine;(4-cyano-3-fluorophenyl)boronic acid;2-fluoro-4-pyridin-3-ylbenzonitrile
CID 160704289
4-methyl-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121360262

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid?
The IUPAC name of 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid (CID 160601896) is 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid.
What is the SMILES notation for 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid?
The canonical SMILES for 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid is CNc1cccc(-c2cccnc2)c1.CNc1cccc(Br)c1.Nc1cccc(Br)c1.OB(O)c1ccccc1.[2H]CF.
What is the InChIKey of 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid?
The InChIKey is REJOQGUSOFPABB-KBJZJHATSA-N. The full InChI is InChI=1S/C12H12N2.C7H8BrN.C6H7BO2.C6H6BrN.CH3F/c1-13-12-6-2-4-10(8-12)11-5-3-7-14-9-11;1-9-7-4-2-3-6(8)5-7;8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;1-2/h2-9,13H,1H3;2-5,9H,1H3;1-5,8-9H;1-4H,8H2;1H3/i;;;;1D.
What are the key properties of 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid?
3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid has a molecular weight of 699.29 g/mol, XLogP of 7.26, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoaniline;3-bromo-N-methylaniline;deuterio(fluoro)methane;N-methyl-3-pyridin-3-ylaniline;phenylboronic acid is sourced from PubChem (CID 160601896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).