N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine

C17H11F4N3O2 — CID 60506016

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)cc2C(F)(F)F)c2ccncc12
InChIInChI=1S/C17H11F4N3O2/c18-11-2-1-10(14(7-11)17(19,20)21)8-23-15-3-4-16(24(25)26)13-9-22-6-5-12(13)15/h1-7,9,23H,8H2
InChIKeyQVHSCGGAVGMFFL-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.91
Rot. Bonds4

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine (PubChem CID 60506016) has the molecular formula C17H11F4N3O2 and a molecular weight of 365.29 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine
PubChem CID60506016
Molecular FormulaC17H11F4N3O2
Molecular Weight365.29 g/mol
Exact Mass365.08
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)cc2C(F)(F)F)c2ccncc12
InChIInChI=1S/C17H11F4N3O2/c18-11-2-1-10(14(7-11)17(19,20)21)8-23-15-3-4-16(24(25)26)13-9-22-6-5-12(13)15/h1-7,9,23H,8H2
InChIKeyQVHSCGGAVGMFFL-UHFFFAOYSA-N
XLogP4.91
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.91
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

N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
CID 133314865
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-[(2,5-difluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10084201
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine (CID 60506016) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCc2ccc(F)cc2C(F)(F)F)c2ccncc12.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine?
The InChIKey is QVHSCGGAVGMFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O2/c18-11-2-1-10(14(7-11)17(19,20)21)8-23-15-3-4-16(24(25)26)13-9-22-6-5-12(13)15/h1-7,9,23H,8H2.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine has a molecular weight of 365.29 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 60506016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).