N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide

C15H8BrCl3N2O2 — CID 1348510

IUPACN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
SMILESO=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8BrCl3N2O2/c16-9-3-1-2-8(6-9)13-21-11-7-10(4-5-12(11)23-13)20-14(22)15(17,18)19/h1-7H,(H,20,22)
InChIKeyJSTSGXOZFSSVBJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.57
Rot. Bonds2

About N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide

N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide (PubChem CID 1348510) has the molecular formula C15H8BrCl3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
PubChem CID1348510
Molecular FormulaC15H8BrCl3N2O2
Molecular Weight434.50 g/mol
Exact Mass431.88
IUPAC NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
SMILESO=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8BrCl3N2O2/c16-9-3-1-2-8(6-9)13-21-11-7-10(4-5-12(11)23-13)20-14(22)15(17,18)19/h1-7H,(H,20,22)
InChIKeyJSTSGXOZFSSVBJ-UHFFFAOYSA-N
XLogP5.57
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.57
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

N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 29244185
2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241503
2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3515866
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 9203602
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-(4-tert-butylphenoxy)acetamide
CID 21211486
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
5-bromo-2-chloro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 1108422
2-(4-bromophenoxy)-2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17313544
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide (CID 1348510) is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide is O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide?
The InChIKey is JSTSGXOZFSSVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl3N2O2/c16-9-3-1-2-8(6-9)13-21-11-7-10(4-5-12(11)23-13)20-14(22)15(17,18)19/h1-7H,(H,20,22).
What are the key properties of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide?
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide has a molecular weight of 434.50 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 1348510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).