N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide

C13H14ClF3INO — CID 52637937

IUPACN-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccc(Cl)cc1I
InChIInChI=1S/C13H14ClF3INO/c1-2-3-6-19(8-13(15,16)17)12(20)10-5-4-9(14)7-11(10)18/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDFYTWHKGHGCCPG-UHFFFAOYSA-N
MW419.61 g/mol
LogP4.75
Rot. Bonds5

About N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide

N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 52637937) has the molecular formula C13H14ClF3INO and a molecular weight of 419.61 g/mol. Its IUPAC name is N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID52637937
Molecular FormulaC13H14ClF3INO
Molecular Weight419.61 g/mol
Exact Mass418.98
IUPAC NameN-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccc(Cl)cc1I
InChIInChI=1S/C13H14ClF3INO/c1-2-3-6-19(8-13(15,16)17)12(20)10-5-4-9(14)7-11(10)18/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDFYTWHKGHGCCPG-UHFFFAOYSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)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-3-chloro-N-(2,2,2-trifluoroethyl)benzamide
CID 78883501
2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
CID 114371542
N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 113240838
N-butyl-2-fluoro-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 80719091
N-butyl-6-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 62235473
N-butyl-4-chloro-2-iodobenzamide
CID 172647444
3-bromo-N-butyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 60778389
2-fluoro-4-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 79786127
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
CID 54906063
N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 52789665
2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide
CID 107993555
2-bromo-5-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 113351071

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide (CID 52637937) is N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide is CCCCN(CC(F)(F)F)C(=O)c1ccc(Cl)cc1I.
What is the InChIKey of N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is DFYTWHKGHGCCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3INO/c1-2-3-6-19(8-13(15,16)17)12(20)10-5-4-9(14)7-11(10)18/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide?
N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 419.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-2-iodo-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 52637937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).