2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide

C17H13Cl3N2O2 — CID 1338293

IUPAC2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)nc2c1
InChIInChI=1S/C17H13Cl3N2O2/c1-9-6-10(2)14-13(7-9)22-15(24-14)11-4-3-5-12(8-11)21-16(23)17(18,19)20/h3-8H,1-2H3,(H,21,23)
InChIKeyBCCXWFLGNHQUAD-UHFFFAOYSA-N
MW383.66 g/mol
LogP5.42
Rot. Bonds2

About 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide

2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 1338293) has the molecular formula C17H13Cl3N2O2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID1338293
Molecular FormulaC17H13Cl3N2O2
Molecular Weight383.66 g/mol
Exact Mass382.00
IUPAC Name2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)nc2c1
InChIInChI=1S/C17H13Cl3N2O2/c1-9-6-10(2)14-13(7-9)22-15(24-14)11-4-3-5-12(8-11)21-16(23)17(18,19)20/h3-8H,1-2H3,(H,21,23)
InChIKeyBCCXWFLGNHQUAD-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'}

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Related Compounds

2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91683656
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]hexanamide
CID 3285271
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 3106200
5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113984
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 5229076
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3106201
2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
CID 3677894
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17103567
3,5-dibromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17318724
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3904320
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 3637039
2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241503

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 1338293) is 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide is Cc1cc(C)c2oc(-c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)nc2c1.
What is the InChIKey of 2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is BCCXWFLGNHQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2/c1-9-6-10(2)14-13(7-9)22-15(24-14)11-4-3-5-12(8-11)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-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]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-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 1338293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).