4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline

C19H14F3IN2 — CID 174712308

IUPAC4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CNc2ccc(I)cc2)c(-c2cccnc2)c1
InChIInChI=1S/C19H14F3IN2/c20-19(21,22)15-4-3-14(12-25-17-7-5-16(23)6-8-17)18(10-15)13-2-1-9-24-11-13/h1-11,25H,12H2
InChIKeyNRFKGFUDOQMYFB-UHFFFAOYSA-N
MW454.23 g/mol
LogP5.98
Rot. Bonds4

About 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline

4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 174712308) has the molecular formula C19H14F3IN2 and a molecular weight of 454.23 g/mol. Its IUPAC name is 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID174712308
Molecular FormulaC19H14F3IN2
Molecular Weight454.23 g/mol
Exact Mass454.02
IUPAC Name4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CNc2ccc(I)cc2)c(-c2cccnc2)c1
InChIInChI=1S/C19H14F3IN2/c20-19(21,22)15-4-3-14(12-25-17-7-5-16(23)6-8-17)18(10-15)13-2-1-9-24-11-13/h1-11,25H,12H2
InChIKeyNRFKGFUDOQMYFB-UHFFFAOYSA-N
XLogP5.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.23
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline 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 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline (CID 174712308) is 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1ccc(CNc2ccc(I)cc2)c(-c2cccnc2)c1.
What is the InChIKey of 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is NRFKGFUDOQMYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3IN2/c20-19(21,22)15-4-3-14(12-25-17-7-5-16(23)6-8-17)18(10-15)13-2-1-9-24-11-13/h1-11,25H,12H2.
What are the key properties of 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline?
4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 454.23 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 174712308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).