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

C12H6F3IN2O — CID 58585769

IUPAC6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(I)cc2c1OCC(F)(F)F
InChIInChI=1S/C12H6F3IN2O/c13-12(14,15)6-19-11-7(4-17)5-18-10-2-1-8(16)3-9(10)11/h1-3,5H,6H2
InChIKeyJAPHLPNDIVATBU-UHFFFAOYSA-N
MW378.09 g/mol
LogP3.65
Rot. Bonds2

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

6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (PubChem CID 58585769) has the molecular formula C12H6F3IN2O and a molecular weight of 378.09 g/mol. Its IUPAC name is 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
PubChem CID58585769
Molecular FormulaC12H6F3IN2O
Molecular Weight378.09 g/mol
Exact Mass377.95
IUPAC Name6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(I)cc2c1OCC(F)(F)F
InChIInChI=1S/C12H6F3IN2O/c13-12(14,15)6-19-11-7(4-17)5-18-10-2-1-8(16)3-9(10)11/h1-3,5H,6H2
InChIKeyJAPHLPNDIVATBU-UHFFFAOYSA-N
XLogP3.65
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile 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 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The IUPAC name of 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (CID 58585769) is 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is N#Cc1cnc2ccc(I)cc2c1OCC(F)(F)F.
What is the InChIKey of 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The InChIKey is JAPHLPNDIVATBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3IN2O/c13-12(14,15)6-19-11-7(4-17)5-18-10-2-1-8(16)3-9(10)11/h1-3,5H,6H2.
What are the key properties of 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile has a molecular weight of 378.09 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 58585769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).