2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide

C17H24Br6N2O2 — CID 20741097

IUPAC2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)C(Br)(Br)Br)CC2)CC1)C(Br)(Br)Br
InChIInChI=1S/C17H24Br6N2O2/c18-16(19,20)14(26)24-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)25-15(27)17(21,22)23/h10-13H,1-9H2,(H,24,26)(H,25,27)
InChIKeyOLDJPFUUDKDUJN-UHFFFAOYSA-N
MW767.81 g/mol
LogP6.40
Rot. Bonds4

About 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide

2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide (PubChem CID 20741097) has the molecular formula C17H24Br6N2O2 and a molecular weight of 767.81 g/mol. Its IUPAC name is 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide
PubChem CID20741097
Molecular FormulaC17H24Br6N2O2
Molecular Weight767.81 g/mol
Exact Mass761.69
IUPAC Name2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)C(Br)(Br)Br)CC2)CC1)C(Br)(Br)Br
InChIInChI=1S/C17H24Br6N2O2/c18-16(19,20)14(26)24-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)25-15(27)17(21,22)23/h10-13H,1-9H2,(H,24,26)(H,25,27)
InChIKeyOLDJPFUUDKDUJN-UHFFFAOYSA-N
XLogP6.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 56.40
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-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide?
The IUPAC name of 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide (CID 20741097) is 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide?
The canonical SMILES for 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide is O=C(NC1CCC(CC2CCC(NC(=O)C(Br)(Br)Br)CC2)CC1)C(Br)(Br)Br.
What is the InChIKey of 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide?
The InChIKey is OLDJPFUUDKDUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br6N2O2/c18-16(19,20)14(26)24-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)25-15(27)17(21,22)23/h10-13H,1-9H2,(H,24,26)(H,25,27).
What are the key properties of 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide?
2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide has a molecular weight of 767.81 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromo-N-[4-[[4-[(2,2,2-tribromoacetyl)amino]cyclohexyl]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 20741097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).