4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine

C15H11BrFN3 — CID 66111882

IUPAC4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1Nc1cccc2cnccc12
InChIInChI=1S/C15H11BrFN3/c16-11-6-13(18)15(7-12(11)17)20-14-3-1-2-9-8-19-5-4-10(9)14/h1-8,20H,18H2
InChIKeyAZESTDZISXEAFT-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.46
Rot. Bonds2

About 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine

4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine (PubChem CID 66111882) has the molecular formula C15H11BrFN3 and a molecular weight of 332.18 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
PubChem CID66111882
Molecular FormulaC15H11BrFN3
Molecular Weight332.18 g/mol
Exact Mass331.01
IUPAC Name4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1Nc1cccc2cnccc12
InChIInChI=1S/C15H11BrFN3/c16-11-6-13(18)15(7-12(11)17)20-14-3-1-2-9-8-19-5-4-10(9)14/h1-8,20H,18H2
InChIKeyAZESTDZISXEAFT-UHFFFAOYSA-N
XLogP4.46
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine
CID 116783114
6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106948458
4-amino-3-(isoquinolin-5-ylamino)benzonitrile
CID 104711588
5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine
CID 80789073
3-amino-4-(isoquinolin-5-ylamino)benzoic acid
CID 60989394
2-N-isoquinolin-5-yl-4-methylpyridine-2,5-diamine
CID 79173234
3-fluoro-4-(isoquinolin-5-ylamino)benzonitrile
CID 43808556
4-bromo-5-fluoro-1-N-(2-iodophenyl)benzene-1,2-diamine
CID 66109712
4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
CID 62677576
4-bromo-2-(isoquinolin-5-ylamino)benzonitrile
CID 114901487
2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
CID 66110305
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine (CID 66111882) is 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine is Nc1cc(Br)c(F)cc1Nc1cccc2cnccc12.
What is the InChIKey of 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine?
The InChIKey is AZESTDZISXEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3/c16-11-6-13(18)15(7-12(11)17)20-14-3-1-2-9-8-19-5-4-10(9)14/h1-8,20H,18H2.
What are the key properties of 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine?
4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine has a molecular weight of 332.18 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine is sourced from PubChem (CID 66111882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).