1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine

C14H9F3N2O — CID 21137461

IUPAC1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine
SMILESCOc1nccc2c(C(F)(F)F)c3ccccc3nc12
InChIInChI=1S/C14H9F3N2O/c1-20-13-12-9(6-7-18-13)11(14(15,16)17)8-4-2-3-5-10(8)19-12/h2-7H,1H3
InChIKeyKINIWXWEIRYTBY-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.81
Rot. Bonds1

About 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine

1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine (PubChem CID 21137461) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine.

Molecular Properties

Compound Name1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine
PubChem CID21137461
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine
SMILESCOc1nccc2c(C(F)(F)F)c3ccccc3nc12
InChIInChI=1S/C14H9F3N2O/c1-20-13-12-9(6-7-18-13)11(14(15,16)17)8-4-2-3-5-10(8)19-12/h2-7H,1H3
InChIKeyKINIWXWEIRYTBY-UHFFFAOYSA-N
XLogP3.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine?
The IUPAC name of 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine (CID 21137461) is 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine.
What is the SMILES notation for 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine?
The canonical SMILES for 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine is COc1nccc2c(C(F)(F)F)c3ccccc3nc12.
What is the InChIKey of 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine?
The InChIKey is KINIWXWEIRYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c1-20-13-12-9(6-7-18-13)11(14(15,16)17)8-4-2-3-5-10(8)19-12/h2-7H,1H3.
What are the key properties of 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine?
1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine has a molecular weight of 278.23 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-(trifluoromethyl)benzo[b][1,7]naphthyridine is sourced from PubChem (CID 21137461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).