8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine

C12H10F3N3O2 — CID 63227223

IUPAC8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCC(F)(F)F)c2ccncc12
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)4-6-17-10-1-2-11(18(19)20)9-7-16-5-3-8(9)10/h1-3,5,7,17H,4,6H2
InChIKeyRWZXWDVEAJQJSP-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.51
Rot. Bonds4

About 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine

8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine (PubChem CID 63227223) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine.

Molecular Properties

Compound Name8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
PubChem CID63227223
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCC(F)(F)F)c2ccncc12
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)4-6-17-10-1-2-11(18(19)20)9-7-16-5-3-8(9)10/h1-3,5,7,17H,4,6H2
InChIKeyRWZXWDVEAJQJSP-UHFFFAOYSA-N
XLogP3.51
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine
CID 60506016
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine?
The IUPAC name of 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine (CID 63227223) is 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine.
What is the SMILES notation for 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine?
The canonical SMILES for 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine is O=[N+]([O-])c1ccc(NCCC(F)(F)F)c2ccncc12.
What is the InChIKey of 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine?
The InChIKey is RWZXWDVEAJQJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)4-6-17-10-1-2-11(18(19)20)9-7-16-5-3-8(9)10/h1-3,5,7,17H,4,6H2.
What are the key properties of 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine?
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine has a molecular weight of 285.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine is sourced from PubChem (CID 63227223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).