N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide

C13H14Cl3F3N2OS — CID 154207318

IUPACN-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide
SMILESCCCCNC(=O)c1ccccc1N(SC(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C13H14Cl3F3N2OS/c1-2-3-8-20-11(22)9-6-4-5-7-10(9)21(13(17,18)19)23-12(14,15)16/h4-7H,2-3,8H2,1H3,(H,20,22)
InChIKeyALISAFIQPHNOQJ-UHFFFAOYSA-N
MW409.69 g/mol
LogP5.52
Rot. Bonds6

About N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide

N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide (PubChem CID 154207318) has the molecular formula C13H14Cl3F3N2OS and a molecular weight of 409.69 g/mol. Its IUPAC name is N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide
PubChem CID154207318
Molecular FormulaC13H14Cl3F3N2OS
Molecular Weight409.69 g/mol
Exact Mass407.98
IUPAC NameN-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide
SMILESCCCCNC(=O)c1ccccc1N(SC(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C13H14Cl3F3N2OS/c1-2-3-8-20-11(22)9-6-4-5-7-10(9)21(13(17,18)19)23-12(14,15)16/h4-7H,2-3,8H2,1H3,(H,20,22)
InChIKeyALISAFIQPHNOQJ-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide 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-butyl-2-methylsulfanylbenzamide
CID 59510338
N-butyl-2-phenylbenzamide
CID 21064565
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
2-chloro-N-undecylbenzamide
CID 3373978
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
N-butyl-2-(1-fluoroethyl)benzamide
CID 170393539
1-N-butyl-2-N-phenylbenzene-1,2-dicarboxamide
CID 13492483
N-butyl-2-hydroxy-3-phenylbenzamide
CID 8579
2,3-difluoro-N-pentylbenzamide
CID 62649821
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide?
The IUPAC name of N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide (CID 154207318) is N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide.
What is the SMILES notation for N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide?
The canonical SMILES for N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide is CCCCNC(=O)c1ccccc1N(SC(Cl)(Cl)Cl)C(F)(F)F.
What is the InChIKey of N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide?
The InChIKey is ALISAFIQPHNOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3F3N2OS/c1-2-3-8-20-11(22)9-6-4-5-7-10(9)21(13(17,18)19)23-12(14,15)16/h4-7H,2-3,8H2,1H3,(H,20,22).
What are the key properties of N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide?
N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide has a molecular weight of 409.69 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide is sourced from PubChem (CID 154207318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).