6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile

C13H7F3N2O2 — CID 58585870

IUPAC6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(C=O)cc2c1OCC(F)(F)F
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)7-20-12-9(4-17)5-18-11-2-1-8(6-19)3-10(11)12/h1-3,5-6H,7H2
InChIKeyBYSFNPXSEHUJNW-UHFFFAOYSA-N
MW280.20 g/mol
LogP2.86
Rot. Bonds3

About 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile

6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (PubChem CID 58585870) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.20 g/mol. Its IUPAC name is 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
PubChem CID58585870
Molecular FormulaC13H7F3N2O2
Molecular Weight280.20 g/mol
Exact Mass280.05
IUPAC Name6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(C=O)cc2c1OCC(F)(F)F
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)7-20-12-9(4-17)5-18-11-2-1-8(6-19)3-10(11)12/h1-3,5-6H,7H2
InChIKeyBYSFNPXSEHUJNW-UHFFFAOYSA-N
XLogP2.86
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The IUPAC name of 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (CID 58585870) is 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is N#Cc1cnc2ccc(C=O)cc2c1OCC(F)(F)F.
What is the InChIKey of 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The InChIKey is BYSFNPXSEHUJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2/c14-13(15,16)7-20-12-9(4-17)5-18-11-2-1-8(6-19)3-10(11)12/h1-3,5-6H,7H2.
What are the key properties of 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile has a molecular weight of 280.20 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 58585870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).