2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide

C13H21BrF3NO2 — CID 43696433

IUPAC2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide
SMILESCC(C)C(Br)C(=O)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H21BrF3NO2/c1-8(2)11(14)12(19)18-9-4-3-5-10(6-9)20-7-13(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyYSGNXQOCPRSMIV-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.41
Rot. Bonds5

About 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide

2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide (PubChem CID 43696433) has the molecular formula C13H21BrF3NO2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide
PubChem CID43696433
Molecular FormulaC13H21BrF3NO2
Molecular Weight360.21 g/mol
Exact Mass359.07
IUPAC Name2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide
SMILESCC(C)C(Br)C(=O)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H21BrF3NO2/c1-8(2)11(14)12(19)18-9-4-3-5-10(6-9)20-7-13(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyYSGNXQOCPRSMIV-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide (CID 43696433) is 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide is CC(C)C(Br)C(=O)NC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide?
The InChIKey is YSGNXQOCPRSMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF3NO2/c1-8(2)11(14)12(19)18-9-4-3-5-10(6-9)20-7-13(15,16)17/h8-11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide?
2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide has a molecular weight of 360.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butanamide is sourced from PubChem (CID 43696433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).