N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide

C17H23Br2NO — CID 570927

IUPACN-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide
SMILESCC1(Br)CCC(C(C)(C)NC(=O)c2ccccc2)CC1Br
InChIInChI=1S/C17H23Br2NO/c1-16(2,13-9-10-17(3,19)14(18)11-13)20-15(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,21)
InChIKeySDEWXNPLZKSBEQ-UHFFFAOYSA-N
MW417.19 g/mol
LogP4.91
Rot. Bonds3

About N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide

N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide (PubChem CID 570927) has the molecular formula C17H23Br2NO and a molecular weight of 417.19 g/mol. Its IUPAC name is N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide
PubChem CID570927
Molecular FormulaC17H23Br2NO
Molecular Weight417.19 g/mol
Exact Mass415.01
IUPAC NameN-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide
SMILESCC1(Br)CCC(C(C)(C)NC(=O)c2ccccc2)CC1Br
InChIInChI=1S/C17H23Br2NO/c1-16(2,13-9-10-17(3,19)14(18)11-13)20-15(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,21)
InChIKeySDEWXNPLZKSBEQ-UHFFFAOYSA-N
XLogP4.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide?
The IUPAC name of N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide (CID 570927) is N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide.
What is the SMILES notation for N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide?
The canonical SMILES for N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide is CC1(Br)CCC(C(C)(C)NC(=O)c2ccccc2)CC1Br.
What is the InChIKey of N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide?
The InChIKey is SDEWXNPLZKSBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2NO/c1-16(2,13-9-10-17(3,19)14(18)11-13)20-15(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide?
N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide has a molecular weight of 417.19 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide is sourced from PubChem (CID 570927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).