5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine

C16H12BrFN2 — CID 106537430

IUPAC5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine
SMILESFc1cccc(CNc2nccc3c(Br)cccc23)c1
InChIInChI=1S/C16H12BrFN2/c17-15-6-2-5-14-13(15)7-8-19-16(14)20-10-11-3-1-4-12(18)9-11/h1-9H,10H2,(H,19,20)
InChIKeyPHYFSNPMCDAOCW-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.75
Rot. Bonds3

About 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine

5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine (PubChem CID 106537430) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine
PubChem CID106537430
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC Name5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine
SMILESFc1cccc(CNc2nccc3c(Br)cccc23)c1
InChIInChI=1S/C16H12BrFN2/c17-15-6-2-5-14-13(15)7-8-19-16(14)20-10-11-3-1-4-12(18)9-11/h1-9H,10H2,(H,19,20)
InChIKeyPHYFSNPMCDAOCW-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

HI-240
CID 3001767
N-[2-(3-Fluorophenethyl)]-N'-[2-(5-bromopyridyl)]-thiourea
CID 3001770
N-phenylisoquinolin-1-amine
CID 613037
N-(3-bromophenyl)isoquinolin-1-amine
CID 4321095
1-(4-Amino-butyl)-3-{3-[(5-bromo-pyridin-2-yl)-naphthalen-1-ylmethyl-amino]-propyl}-thiourea
CID 10601454
4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine
CID 137366949
1-(5-Bromo-2-pyridyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 3001773
N-methylisoquinolin-1-amine
CID 22978454
7-bromo-N-(3-bromophenyl)isoquinolin-1-amine
CID 46879685
5-bromo-N-(naphthalen-1-ylmethyl)pyridin-2-amine
CID 975433
7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride
CID 16680799
N-(4-Bromo-isoquinolin-1-yl)-guanidine
CID 44339232

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine (CID 106537430) is 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine is Fc1cccc(CNc2nccc3c(Br)cccc23)c1.
What is the InChIKey of 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine?
The InChIKey is PHYFSNPMCDAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-15-6-2-5-14-13(15)7-8-19-16(14)20-10-11-3-1-4-12(18)9-11/h1-9H,10H2,(H,19,20).
What are the key properties of 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine?
5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine 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 5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106537430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).