2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide

C17H13Cl3N2O2 — CID 5241503

IUPAC2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1ccc(-c2nc3cc(NC(=O)C(Cl)(Cl)Cl)ccc3o2)cc1C
InChIInChI=1S/C17H13Cl3N2O2/c1-9-3-4-11(7-10(9)2)15-22-13-8-12(5-6-14(13)24-15)21-16(23)17(18,19)20/h3-8H,1-2H3,(H,21,23)
InChIKeyNGZLNTDSKBVVFB-UHFFFAOYSA-N
MW383.66 g/mol
LogP5.42
Rot. Bonds2

About 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide

2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 5241503) has the molecular formula C17H13Cl3N2O2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID5241503
Molecular FormulaC17H13Cl3N2O2
Molecular Weight383.66 g/mol
Exact Mass382.00
IUPAC Name2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1ccc(-c2nc3cc(NC(=O)C(Cl)(Cl)Cl)ccc3o2)cc1C
InChIInChI=1S/C17H13Cl3N2O2/c1-9-3-4-11(7-10(9)2)15-22-13-8-12(5-6-14(13)24-15)21-16(23)17(18,19)20/h3-8H,1-2H3,(H,21,23)
InChIKeyNGZLNTDSKBVVFB-UHFFFAOYSA-N
XLogP5.42
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide 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

2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3515866
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17274732
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
CID 1348510
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 2995800
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 743077
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3382026
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334912
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide (CID 5241503) is 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide is Cc1ccc(-c2nc3cc(NC(=O)C(Cl)(Cl)Cl)ccc3o2)cc1C.
What is the InChIKey of 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is NGZLNTDSKBVVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2/c1-9-3-4-11(7-10(9)2)15-22-13-8-12(5-6-14(13)24-15)21-16(23)17(18,19)20/h3-8H,1-2H3,(H,21,23).
What are the key properties of 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 383.66 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 5241503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).