2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline

C16H11BrClFN2 — CID 107610451

IUPAC2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1cc(Cl)c(NCc2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H11BrClFN2/c17-14-6-12(19)7-15(18)16(14)21-9-11-3-1-2-10-8-20-5-4-13(10)11/h1-8,21H,9H2
InChIKeyGTHUGDSAWLVLNX-UHFFFAOYSA-N
MW365.63 g/mol
LogP5.40
Rot. Bonds3

About 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline

2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline (PubChem CID 107610451) has the molecular formula C16H11BrClFN2 and a molecular weight of 365.63 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
PubChem CID107610451
Molecular FormulaC16H11BrClFN2
Molecular Weight365.63 g/mol
Exact Mass363.98
IUPAC Name2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1cc(Cl)c(NCc2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H11BrClFN2/c17-14-6-12(19)7-15(18)16(14)21-9-11-3-1-2-10-8-20-5-4-13(10)11/h1-8,21H,9H2
InChIKeyGTHUGDSAWLVLNX-UHFFFAOYSA-N
XLogP5.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62823178
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824778
2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline
CID 104504008
3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824777
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553
4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422
3-bromo-5-(difluoromethyl)-N-(isoquinolin-5-ylmethyl)pyridin-2-amine
CID 167827397
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
4-bromo-2,6-dichloro-N-(naphthalen-1-ylmethyl)aniline
CID 28993216
4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
CID 62823888

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline (CID 107610451) is 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline is Fc1cc(Cl)c(NCc2cccc3cnccc23)c(Br)c1.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The InChIKey is GTHUGDSAWLVLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2/c17-14-6-12(19)7-15(18)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-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline has a molecular weight of 365.63 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline is sourced from PubChem (CID 107610451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).