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

C17H12F3N3O2 — CID 67339476

IUPAC6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N3O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-21-16(14)22-12-4-2-3-11(9-12)17(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyCHHQHNAHWRATJS-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.21
Rot. Bonds3

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

6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 67339476) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID67339476
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N3O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-21-16(14)22-12-4-2-3-11(9-12)17(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyCHHQHNAHWRATJS-UHFFFAOYSA-N
XLogP5.21
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.21
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

6-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 141366646
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine
CID 163272242
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 5328200
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
CID 118090798
6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22526508
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 67339476) is 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is CHHQHNAHWRATJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-10-5-6-14-13(15(10)23(24)25)7-8-21-16(14)22-12-4-2-3-11(9-12)17(18,19)20/h2-9H,1H3,(H,21,22).
What are the key properties of 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 347.30 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 67339476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).