2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline

C16H11BrF2N2 — CID 62823178

IUPAC2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1cc(F)c(NCc2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H11BrF2N2/c17-14-6-12(18)7-15(19)16(14)21-9-11-3-1-2-10-8-20-5-4-13(10)11/h1-8,21H,9H2
InChIKeyNOCFZBKOKBJGOR-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.89
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline

2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline (PubChem CID 62823178) has the molecular formula C16H11BrF2N2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline
PubChem CID62823178
Molecular FormulaC16H11BrF2N2
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1cc(F)c(NCc2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H11BrF2N2/c17-14-6-12(18)7-15(19)16(14)21-9-11-3-1-2-10-8-20-5-4-13(10)11/h1-8,21H,9H2
InChIKeyNOCFZBKOKBJGOR-UHFFFAOYSA-N
XLogP4.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)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

2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 107610451
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824778
4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422
2-bromo-4,6-difluoro-N-(quinolin-4-ylmethyl)aniline
CID 63867024
3-bromo-5-(difluoromethyl)-N-(isoquinolin-5-ylmethyl)pyridin-2-amine
CID 167827397
3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824777
2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
2-bromo-N-[(2,4-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43168292
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278
N-[(2-bromophenyl)methyl]isoquinolin-5-amine
CID 43229357
2-bromo-N-[(2,5-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43312818
4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
CID 62823888

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline (CID 62823178) is 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline is Fc1cc(F)c(NCc2cccc3cnccc23)c(Br)c1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline?
The InChIKey is NOCFZBKOKBJGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2/c17-14-6-12(18)7-15(19)16(14)21-9-11-3-1-2-10-8-20-5-4-13(10)11/h1-8,21H,9H2.
What are the key properties of 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline?
2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline has a molecular weight of 349.18 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline is sourced from PubChem (CID 62823178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).