3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline

C37H35BBr2F3N5 — CID 157099991

IUPAC3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline
SMILESCCB(CC)c1cccnc1.Fc1ccc(Br)cc1-c1cccnc1.Nc1ccc(F)c(-c2cccnc2)c1.Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H7BrFN.C11H9FN2.C9H14BN.C6H5BrFN/c12-9-3-4-11(13)10(6-9)8-2-1-5-14-7-8;12-11-4-3-9(13)6-10(11)8-2-1-5-14-7-8;1-3-10(4-2)9-6-5-7-11-8-9;7-5-3-4(9)1-2-6(5)8/h1-7H;1-7H,13H2;5-8H,3-4H2,1-2H3;1-3H,9H2
InChIKeyAFQQCRRUOYVOAP-UHFFFAOYSA-N
MW777.34 g/mol
LogP10.11
Rot. Bonds5

About 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline

3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline (PubChem CID 157099991) has the molecular formula C37H35BBr2F3N5 and a molecular weight of 777.34 g/mol. Its IUPAC name is 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline.

Molecular Properties

Compound Name3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline
PubChem CID157099991
Molecular FormulaC37H35BBr2F3N5
Molecular Weight777.34 g/mol
Exact Mass775.13
IUPAC Name3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline
SMILESCCB(CC)c1cccnc1.Fc1ccc(Br)cc1-c1cccnc1.Nc1ccc(F)c(-c2cccnc2)c1.Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H7BrFN.C11H9FN2.C9H14BN.C6H5BrFN/c12-9-3-4-11(13)10(6-9)8-2-1-5-14-7-8;12-11-4-3-9(13)6-10(11)8-2-1-5-14-7-8;1-3-10(4-2)9-6-5-7-11-8-9;7-5-3-4(9)1-2-6(5)8/h1-7H;1-7H,13H2;5-8H,3-4H2,1-2H3;1-3H,9H2
InChIKeyAFQQCRRUOYVOAP-UHFFFAOYSA-N
XLogP10.11
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.34
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Bromo-5-isocyanophenyl)-4-(2,4-difluorophenyl)pyridine
CID 140898202
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
3-Bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline
CID 161419988
2-(3-Bromophenyl)-6-[1-(3-bromo-5-pyridin-2-ylphenyl)-1-fluoropropyl]pyridine
CID 58852741
5-[2-[3,5-Bis[2-[6-(3-bromo-4-fluorophenyl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-(3-bromo-4-fluorophenyl)pyridine
CID 140838547
2-[4-[2-[3,5-Bis[2-(2-bromo-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(3-fluorophenyl)-4-methylpyridine
CID 140838675
2-[4-[2-[3,5-Bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 140838804
2-[3-Bromo-4-[2-[3-[2-[2-bromo-4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-5-[2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylphenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674042
2-[4-[2-[3,5-Bis[4-fluoro-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]-5-fluorophenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674069
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674160
3-Bromo-4-fluoro-5-(pyridin-3-yl)aniline
CID 165490255
Tris(2-(3-bromophenyl)pyridine);iridium(3+)
CID 17836206

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline?
The IUPAC name of 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline (CID 157099991) is 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline.
What is the SMILES notation for 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline?
The canonical SMILES for 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline is CCB(CC)c1cccnc1.Fc1ccc(Br)cc1-c1cccnc1.Nc1ccc(F)c(-c2cccnc2)c1.Nc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline?
The InChIKey is AFQQCRRUOYVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN.C11H9FN2.C9H14BN.C6H5BrFN/c12-9-3-4-11(13)10(6-9)8-2-1-5-14-7-8;12-11-4-3-9(13)6-10(11)8-2-1-5-14-7-8;1-3-10(4-2)9-6-5-7-11-8-9;7-5-3-4(9)1-2-6(5)8/h1-7H;1-7H,13H2;5-8H,3-4H2,1-2H3;1-3H,9H2.
What are the key properties of 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline?
3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline has a molecular weight of 777.34 g/mol, XLogP of 10.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoroaniline;3-(5-bromo-2-fluorophenyl)pyridine;diethyl(pyridin-3-yl)borane;4-fluoro-3-pyridin-3-ylaniline is sourced from PubChem (CID 157099991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).