4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline

C11H6Cl2F3IN2S — CID 168583999

IUPAC4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cnc(Cl)s2)c(I)cc1Cl
InChIInChI=1S/C11H6Cl2F3IN2S/c12-7-2-8(17)9(1-6(7)11(14,15)16)18-3-5-4-19-10(13)20-5/h1-2,4,18H,3H2
InChIKeyXGBXFFWDNDLEPG-UHFFFAOYSA-N
MW453.05 g/mol
LogP5.69
Rot. Bonds3

About 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline

4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline (PubChem CID 168583999) has the molecular formula C11H6Cl2F3IN2S and a molecular weight of 453.05 g/mol. Its IUPAC name is 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
PubChem CID168583999
Molecular FormulaC11H6Cl2F3IN2S
Molecular Weight453.05 g/mol
Exact Mass451.86
IUPAC Name4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cnc(Cl)s2)c(I)cc1Cl
InChIInChI=1S/C11H6Cl2F3IN2S/c12-7-2-8(17)9(1-6(7)11(14,15)16)18-3-5-4-19-10(13)20-5/h1-2,4,18H,3H2
InChIKeyXGBXFFWDNDLEPG-UHFFFAOYSA-N
XLogP5.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
CID 168582660
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline
CID 168582022
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
CID 168580762
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
CID 168581353
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
CID 168581114

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline (CID 168583999) is 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2cnc(Cl)s2)c(I)cc1Cl.
What is the InChIKey of 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline?
The InChIKey is XGBXFFWDNDLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3IN2S/c12-7-2-8(17)9(1-6(7)11(14,15)16)18-3-5-4-19-10(13)20-5/h1-2,4,18H,3H2.
What are the key properties of 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline?
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline has a molecular weight of 453.05 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline is sourced from PubChem (CID 168583999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).