2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide

C9H5Cl6NO2 — CID 12761792

IUPAC2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide
SMILESO=C(NCc1c(O)c(Cl)cc(Cl)c1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl6NO2/c10-4-1-5(11)7(17)3(6(4)12)2-16-8(18)9(13,14)15/h1,17H,2H2,(H,16,18)
InChIKeyHKTKTJUOGKRKSZ-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.34
Rot. Bonds2

About 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide

2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide (PubChem CID 12761792) has the molecular formula C9H5Cl6NO2 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide
PubChem CID12761792
Molecular FormulaC9H5Cl6NO2
Molecular Weight371.86 g/mol
Exact Mass368.85
IUPAC Name2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide
SMILESO=C(NCc1c(O)c(Cl)cc(Cl)c1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl6NO2/c10-4-1-5(11)7(17)3(6(4)12)2-16-8(18)9(13,14)15/h1,17H,2H2,(H,16,18)
InChIKeyHKTKTJUOGKRKSZ-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide (CID 12761792) is 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide is O=C(NCc1c(O)c(Cl)cc(Cl)c1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide?
The InChIKey is HKTKTJUOGKRKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl6NO2/c10-4-1-5(11)7(17)3(6(4)12)2-16-8(18)9(13,14)15/h1,17H,2H2,(H,16,18).
What are the key properties of 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide?
2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide has a molecular weight of 371.86 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 12761792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).