5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine

C11H8F3N3O2 — CID 103141219

IUPAC5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)c2cnccc12
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)6-16-9-1-2-10(17(18)19)7-3-4-15-5-8(7)9/h1-5,16H,6H2
InChIKeyDUHXFMXWUJUKKT-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.12
Rot. Bonds3

About 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine

5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine (PubChem CID 103141219) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine.

Molecular Properties

Compound Name5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
PubChem CID103141219
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)c2cnccc12
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)6-16-9-1-2-10(17(18)19)7-3-4-15-5-8(7)9/h1-5,16H,6H2
InChIKeyDUHXFMXWUJUKKT-UHFFFAOYSA-N
XLogP3.12
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.12
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

8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine?
The IUPAC name of 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine (CID 103141219) is 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine.
What is the SMILES notation for 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine?
The canonical SMILES for 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine is O=[N+]([O-])c1ccc(NCC(F)(F)F)c2cnccc12.
What is the InChIKey of 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine?
The InChIKey is DUHXFMXWUJUKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)6-16-9-1-2-10(17(18)19)7-3-4-15-5-8(7)9/h1-5,16H,6H2.
What are the key properties of 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine?
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine has a molecular weight of 271.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine is sourced from PubChem (CID 103141219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).