2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline

C16H12BrFN2 — CID 62824778

IUPAC2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1ccc(NCc2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H12BrFN2/c17-15-8-13(18)4-5-16(15)20-10-12-3-1-2-11-9-19-7-6-14(11)12/h1-9,20H,10H2
InChIKeyRJACFWBNCSSSBB-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.75
Rot. Bonds3

About 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline

2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline (PubChem CID 62824778) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
PubChem CID62824778
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC Name2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1ccc(NCc2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H12BrFN2/c17-15-8-13(18)4-5-16(15)20-10-12-3-1-2-11-9-19-7-6-14(11)12/h1-9,20H,10H2
InChIKeyRJACFWBNCSSSBB-UHFFFAOYSA-N
XLogP4.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62823178
2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 107610451
N-[(2-bromophenyl)methyl]isoquinolin-5-amine
CID 43229357
4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
CID 62823888
4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278
3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]pyridin-4-amine
CID 113452010
3-bromo-5-(difluoromethyl)-N-(isoquinolin-5-ylmethyl)pyridin-2-amine
CID 167827397
3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824777
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115959082

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The IUPAC name of 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline (CID 62824778) is 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline is Fc1ccc(NCc2cccc3cnccc23)c(Br)c1.
What is the InChIKey of 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The InChIKey is RJACFWBNCSSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-15-8-13(18)4-5-16(15)20-10-12-3-1-2-11-9-19-7-6-14(11)12/h1-9,20H,10H2.
What are the key properties of 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline has a molecular weight of 331.19 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline is sourced from PubChem (CID 62824778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).