3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline

C17H11F3N2O3 — CID 21469327

IUPAC3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline
SMILESO=[N+]([O-])c1cnc2cc(OCc3ccccc3C(F)(F)F)ccc2c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)15-4-2-1-3-12(15)10-25-14-6-5-11-7-13(22(23)24)9-21-16(11)8-14/h1-9H,10H2
InChIKeyPXTHYTUSZCCZTG-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.74
Rot. Bonds4

About 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline

3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline (PubChem CID 21469327) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline.

Molecular Properties

Compound Name3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline
PubChem CID21469327
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline
SMILESO=[N+]([O-])c1cnc2cc(OCc3ccccc3C(F)(F)F)ccc2c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)15-4-2-1-3-12(15)10-25-14-6-5-11-7-13(22(23)24)9-21-16(11)8-14/h1-9H,10H2
InChIKeyPXTHYTUSZCCZTG-UHFFFAOYSA-N
XLogP4.74
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.74
H-Bond Donors ≤ 50
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 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline?
The IUPAC name of 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline (CID 21469327) is 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline.
What is the SMILES notation for 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline?
The canonical SMILES for 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline is O=[N+]([O-])c1cnc2cc(OCc3ccccc3C(F)(F)F)ccc2c1.
What is the InChIKey of 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline?
The InChIKey is PXTHYTUSZCCZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c18-17(19,20)15-4-2-1-3-12(15)10-25-14-6-5-11-7-13(22(23)24)9-21-16(11)8-14/h1-9H,10H2.
What are the key properties of 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline?
3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline has a molecular weight of 348.28 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline is sourced from PubChem (CID 21469327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).