2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene

C18H12F3NO3 — CID 118713055

IUPAC2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene
SMILESCOc1ccc2cc(-c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C18H12F3NO3/c1-25-15-6-4-12-8-11(2-3-13(12)9-15)14-5-7-17(22(23)24)16(10-14)18(19,20)21/h2-10H,1H3
InChIKeyQAOXZYGCIIGGAJ-UHFFFAOYSA-N
MW347.29 g/mol
LogP5.44
Rot. Bonds3

About 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene

2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene (PubChem CID 118713055) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene.

Molecular Properties

Compound Name2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene
PubChem CID118713055
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene
SMILESCOc1ccc2cc(-c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C18H12F3NO3/c1-25-15-6-4-12-8-11(2-3-13(12)9-15)14-5-7-17(22(23)24)16(10-14)18(19,20)21/h2-10H,1H3
InChIKeyQAOXZYGCIIGGAJ-UHFFFAOYSA-N
XLogP5.44
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.29
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene 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 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene?
The IUPAC name of 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene (CID 118713055) is 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene.
What is the SMILES notation for 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene?
The canonical SMILES for 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene is COc1ccc2cc(-c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)ccc2c1.
What is the InChIKey of 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene?
The InChIKey is QAOXZYGCIIGGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-25-15-6-4-12-8-11(2-3-13(12)9-15)14-5-7-17(22(23)24)16(10-14)18(19,20)21/h2-10H,1H3.
What are the key properties of 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene?
2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene has a molecular weight of 347.29 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene is sourced from PubChem (CID 118713055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).