N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine

C18H17F3N2O5 — CID 32537700

IUPACN-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
SMILESCN(Cc1ccccc1OC(F)(F)F)Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17F3N2O5/c1-22(8-12-4-2-3-5-16(12)28-18(19,20)21)9-13-6-15(23(24)25)7-14-10-26-11-27-17(13)14/h2-7H,8-11H2,1H3
InChIKeySOCYAVMBRIPQHN-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.99
Rot. Bonds6

About N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine

N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine (PubChem CID 32537700) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
PubChem CID32537700
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC NameN-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
SMILESCN(Cc1ccccc1OC(F)(F)F)Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17F3N2O5/c1-22(8-12-4-2-3-5-16(12)28-18(19,20)21)9-13-6-15(23(24)25)7-14-10-26-11-27-17(13)14/h2-7H,8-11H2,1H3
InChIKeySOCYAVMBRIPQHN-UHFFFAOYSA-N
XLogP3.99
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine (CID 32537700) is N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine is CN(Cc1ccccc1OC(F)(F)F)Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is SOCYAVMBRIPQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-22(8-12-4-2-3-5-16(12)28-18(19,20)21)9-13-6-15(23(24)25)7-14-10-26-11-27-17(13)14/h2-7H,8-11H2,1H3.
What are the key properties of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 398.34 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 32537700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).