N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine

C11H10F3N3 — CID 82571180

IUPACN'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
SMILESNCCNc1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C11H10F3N3/c12-8-5-7-6(9(13)10(8)14)1-3-16-11(7)17-4-2-15/h1,3,5H,2,4,15H2,(H,16,17)
InChIKeyDBZCLMRJHUQFBR-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.02
Rot. Bonds3

About N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine

N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine (PubChem CID 82571180) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
PubChem CID82571180
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC NameN'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
SMILESNCCNc1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C11H10F3N3/c12-8-5-7-6(9(13)10(8)14)1-3-16-11(7)17-4-2-15/h1,3,5H,2,4,15H2,(H,16,17)
InChIKeyDBZCLMRJHUQFBR-UHFFFAOYSA-N
XLogP2.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
CID 82571181
N'-(6-bromoisoquinolin-1-yl)ethane-1,2-diamine
CID 82571209
1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
CID 82570383
5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide
CID 82574360
N'-(3,4,5-trifluorophenyl)ethane-1,2-diamine
CID 82504640
1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine
CID 82569866
N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 23293787
N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570423
2-[(5-amino-7-methylisoquinolin-1-yl)amino]ethanol
CID 82570326
2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
CID 82569992
N'-furo[3,2-c]pyridin-4-ylpropane-1,3-diamine
CID 106535052
N'-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]ethane-1,2-diamine
CID 58524469

Frequently Asked Questions

What is the IUPAC name of N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine?
The IUPAC name of N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine (CID 82571180) is N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine is NCCNc1nccc2c(F)c(F)c(F)cc12.
What is the InChIKey of N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine?
The InChIKey is DBZCLMRJHUQFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c12-8-5-7-6(9(13)10(8)14)1-3-16-11(7)17-4-2-15/h1,3,5H,2,4,15H2,(H,16,17).
What are the key properties of N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine?
N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine has a molecular weight of 241.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 82571180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).