3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine

C17H12F3IN2O — CID 10917242

IUPAC3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine
SMILESCc1ccccc1Nc1c(I)cnc2c(OC(F)(F)F)cccc12
InChIInChI=1S/C17H12F3IN2O/c1-10-5-2-3-7-13(10)23-15-11-6-4-8-14(24-17(18,19)20)16(11)22-9-12(15)21/h2-9H,1H3,(H,22,23)
InChIKeyQMRLXHMOCYTLNW-UHFFFAOYSA-N
MW444.19 g/mol
LogP5.79
Rot. Bonds3

About 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine

3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine (PubChem CID 10917242) has the molecular formula C17H12F3IN2O and a molecular weight of 444.19 g/mol. Its IUPAC name is 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine.

Molecular Properties

Compound Name3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine
PubChem CID10917242
Molecular FormulaC17H12F3IN2O
Molecular Weight444.19 g/mol
Exact Mass443.99
IUPAC Name3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine
SMILESCc1ccccc1Nc1c(I)cnc2c(OC(F)(F)F)cccc12
InChIInChI=1S/C17H12F3IN2O/c1-10-5-2-3-7-13(10)23-15-11-6-4-8-14(24-17(18,19)20)16(11)22-9-12(15)21/h2-9H,1H3,(H,22,23)
InChIKeyQMRLXHMOCYTLNW-UHFFFAOYSA-N
XLogP5.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.19
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine 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 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine?
The IUPAC name of 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine (CID 10917242) is 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine.
What is the SMILES notation for 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine?
The canonical SMILES for 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine is Cc1ccccc1Nc1c(I)cnc2c(OC(F)(F)F)cccc12.
What is the InChIKey of 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine?
The InChIKey is QMRLXHMOCYTLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3IN2O/c1-10-5-2-3-7-13(10)23-15-11-6-4-8-14(24-17(18,19)20)16(11)22-9-12(15)21/h2-9H,1H3,(H,22,23).
What are the key properties of 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine?
3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine has a molecular weight of 444.19 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(2-methylphenyl)-8-(trifluoromethoxy)quinolin-4-amine is sourced from PubChem (CID 10917242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).