2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide

C14H20Cl6N2O2 — CID 3710532

IUPAC2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide
SMILESCC1(C)CC(NC(=O)C(Cl)(Cl)Cl)CC(C)(CNC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C14H20Cl6N2O2/c1-11(2)4-8(22-10(24)14(18,19)20)5-12(3,6-11)7-21-9(23)13(15,16)17/h8H,4-7H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyTURRQQHTXFSJEF-UHFFFAOYSA-N
MW461.04 g/mol
LogP4.54
Rot. Bonds3

About 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide

2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide (PubChem CID 3710532) has the molecular formula C14H20Cl6N2O2 and a molecular weight of 461.04 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide
PubChem CID3710532
Molecular FormulaC14H20Cl6N2O2
Molecular Weight461.04 g/mol
Exact Mass457.97
IUPAC Name2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide
SMILESCC1(C)CC(NC(=O)C(Cl)(Cl)Cl)CC(C)(CNC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C14H20Cl6N2O2/c1-11(2)4-8(22-10(24)14(18,19)20)5-12(3,6-11)7-21-9(23)13(15,16)17/h8H,4-7H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyTURRQQHTXFSJEF-UHFFFAOYSA-N
XLogP4.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide (CID 3710532) is 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide is CC1(C)CC(NC(=O)C(Cl)(Cl)Cl)CC(C)(CNC(=O)C(Cl)(Cl)Cl)C1.
What is the InChIKey of 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide?
The InChIKey is TURRQQHTXFSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl6N2O2/c1-11(2)4-8(22-10(24)14(18,19)20)5-12(3,6-11)7-21-9(23)13(15,16)17/h8H,4-7H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide?
2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide has a molecular weight of 461.04 g/mol, XLogP of 4.54, 3 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-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 3710532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).