6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine

C17H14F3N3O2 — CID 67438199

IUPAC6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine
SMILESCc1ccc2c(c1[N+](=O)[O-])C=CN(c1cccc(C(F)(F)F)c1)C2N
InChIInChI=1S/C17H14F3N3O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-22(16(14)21)12-4-2-3-11(9-12)17(18,19)20/h2-9,16H,21H2,1H3
InChIKeyULFBCXZQVBIEOY-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.37
Rot. Bonds2

About 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine

6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine (PubChem CID 67438199) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine.

Molecular Properties

Compound Name6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine
PubChem CID67438199
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine
SMILESCc1ccc2c(c1[N+](=O)[O-])C=CN(c1cccc(C(F)(F)F)c1)C2N
InChIInChI=1S/C17H14F3N3O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-22(16(14)21)12-4-2-3-11(9-12)17(18,19)20/h2-9,16H,21H2,1H3
InChIKeyULFBCXZQVBIEOY-UHFFFAOYSA-N
XLogP4.37
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine?
The IUPAC name of 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine (CID 67438199) is 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine.
What is the SMILES notation for 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine?
The canonical SMILES for 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine is Cc1ccc2c(c1[N+](=O)[O-])C=CN(c1cccc(C(F)(F)F)c1)C2N.
What is the InChIKey of 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine?
The InChIKey is ULFBCXZQVBIEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-22(16(14)21)12-4-2-3-11(9-12)17(18,19)20/h2-9,16H,21H2,1H3.
What are the key properties of 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine?
6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine has a molecular weight of 349.31 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine is sourced from PubChem (CID 67438199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).