N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine

C12H12F3N3 — CID 82571181

IUPACN'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
SMILESNCCCNc1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C12H12F3N3/c13-9-6-8-7(10(14)11(9)15)2-5-18-12(8)17-4-1-3-16/h2,5-6H,1,3-4,16H2,(H,17,18)
InChIKeyAAKUBYBAQCQKNG-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.41
Rot. Bonds4

About N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine

N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine (PubChem CID 82571181) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
PubChem CID82571181
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC NameN'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
SMILESNCCCNc1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C12H12F3N3/c13-9-6-8-7(10(14)11(9)15)2-5-18-12(8)17-4-1-3-16/h2,5-6H,1,3-4,16H2,(H,17,18)
InChIKeyAAKUBYBAQCQKNG-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine 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

N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
CID 82571180
1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
CID 82570383
N'-furo[3,2-c]pyridin-4-ylpropane-1,3-diamine
CID 106535052
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine
CID 82571189
N'-(3-fluoro-2-pyridinyl)pentane-1,5-diamine
CID 107323423
N'-furo[3,2-c]pyridin-4-ylbutane-1,4-diamine
CID 106535053
N'-(3-methylpyrazin-2-yl)propane-1,3-diamine
CID 83064699
5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide
CID 82574360
1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994
N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570423
N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine
CID 83834388

Frequently Asked Questions

What is the IUPAC name of N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine?
The IUPAC name of N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine (CID 82571181) is N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine?
The canonical SMILES for N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine is NCCCNc1nccc2c(F)c(F)c(F)cc12.
What is the InChIKey of N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine?
The InChIKey is AAKUBYBAQCQKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c13-9-6-8-7(10(14)11(9)15)2-5-18-12(8)17-4-1-3-16/h2,5-6H,1,3-4,16H2,(H,17,18).
What are the key properties of N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine?
N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine has a molecular weight of 255.24 g/mol, XLogP of 2.41, 4 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)propane-1,3-diamine is sourced from PubChem (CID 82571181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).