2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide

C10H14Cl3NO3 — CID 102297133

IUPAC2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide
SMILESCOCO[C@@H]1CCC=C[C@@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-16-6-17-8-5-3-2-4-7(8)14-9(15)10(11,12)13/h2,4,7-8H,3,5-6H2,1H3,(H,14,15)/t7-,8+/m0/s1
InChIKeyUQXCPYOKVDVOQL-JGVFFNPUSA-N
MW302.59 g/mol
LogP2.18
Rot. Bonds4

About 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide

2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide (PubChem CID 102297133) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide
PubChem CID102297133
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC Name2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide
SMILESCOCO[C@@H]1CCC=C[C@@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-16-6-17-8-5-3-2-4-7(8)14-9(15)10(11,12)13/h2,4,7-8H,3,5-6H2,1H3,(H,14,15)/t7-,8+/m0/s1
InChIKeyUQXCPYOKVDVOQL-JGVFFNPUSA-N
XLogP2.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide (CID 102297133) is 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide is COCO[C@@H]1CCC=C[C@@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide?
The InChIKey is UQXCPYOKVDVOQL-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c1-16-6-17-8-5-3-2-4-7(8)14-9(15)10(11,12)13/h2,4,7-8H,3,5-6H2,1H3,(H,14,15)/t7-,8+/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide?
2,2,2-trichloro-N-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide has a molecular weight of 302.59 g/mol, XLogP of 2.18, 4 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-[(1S,6R)-6-(methoxymethoxy)cyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 102297133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).