(3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline

C22H20BBrF2N4O2 — CID 160835419

IUPAC(3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline
SMILESFc1ccc(Br)cn1.Nc1cccc(-c2ccc(F)nc2)c1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H9FN2.C6H8BNO2.C5H3BrFN/c12-11-5-4-9(7-14-11)8-2-1-3-10(13)6-8;8-6-3-1-2-5(4-6)7(9)10;6-4-1-2-5(7)8-3-4/h1-7H,13H2;1-4,9-10H,8H2;1-3H
InChIKeySHIRLCXNTHSMQB-UHFFFAOYSA-N
MW501.14 g/mol
LogP3.40
Rot. Bonds2

About (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline

(3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline (PubChem CID 160835419) has the molecular formula C22H20BBrF2N4O2 and a molecular weight of 501.14 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline
PubChem CID160835419
Molecular FormulaC22H20BBrF2N4O2
Molecular Weight501.14 g/mol
Exact Mass500.08
IUPAC Name(3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline
SMILESFc1ccc(Br)cn1.Nc1cccc(-c2ccc(F)nc2)c1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H9FN2.C6H8BNO2.C5H3BrFN/c12-11-5-4-9(7-14-11)8-2-1-3-10(13)6-8;8-6-3-1-2-5(4-6)7(9)10;6-4-1-2-5(7)8-3-4/h1-7H,13H2;1-4,9-10H,8H2;1-3H
InChIKeySHIRLCXNTHSMQB-UHFFFAOYSA-N
XLogP3.40
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.14
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline 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

6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
3-[6-Methyl-4-(4-trifluoromethyl-phenyl)-[2,4']bipyridinyl-2'-yl]-phenylamine
CID 24760585
(1R)-N'-(3-bromo-2-pyridin-4-yl-4-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine
CID 57181662
2-Bromo-6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 57795056
6'-Bromo-2-fluoro-5-(4-piperidin-1-ylmethylphenyl)-[3,4]bipyridinyl-3'-ylamine
CID 58266626
5-Bromo-2-[5-(5-bromo-2-pyridinyl)-2,4-difluorophenyl]pyridine
CID 59621408
1-(3-Bromophenyl)-1-(3-fluoro-4-pyridinyl)isoindol-5-amine
CID 68982353
5-Bromo-2-[6-(3-fluorophenyl)-3-pyridinyl]pyridine
CID 90182455
4-bromo-5-fluoro-2-(2-fluoropyridine-4-carboximidoyl)-N-tritylaniline
CID 132194002
N-(2-bromophenyl)-1-pyridin-3-yl-1-[3-(trifluoromethyl)pyridin-2-yl]methanimine
CID 139764800
3-Bromo-6-[3-(5-bromo-2-pyridinyl)-2-fluorophenyl]-2-fluoropyridine
CID 140191723
2-(3-Bromo-5-isocyanophenyl)-4-(2,4-difluorophenyl)pyridine
CID 140898202

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline?
The IUPAC name of (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline (CID 160835419) is (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline.
What is the SMILES notation for (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline?
The canonical SMILES for (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline is Fc1ccc(Br)cn1.Nc1cccc(-c2ccc(F)nc2)c1.Nc1cccc(B(O)O)c1.
What is the InChIKey of (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline?
The InChIKey is SHIRLCXNTHSMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2.C6H8BNO2.C5H3BrFN/c12-11-5-4-9(7-14-11)8-2-1-3-10(13)6-8;8-6-3-1-2-5(4-6)7(9)10;6-4-1-2-5(7)8-3-4/h1-7H,13H2;1-4,9-10H,8H2;1-3H.
What are the key properties of (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline?
(3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline has a molecular weight of 501.14 g/mol, XLogP of 3.40, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline is sourced from PubChem (CID 160835419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).