2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C11H19BrF3NO — CID 54875675

IUPAC2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCCN(CC(F)(F)F)C(=O)C(Br)C(C)C
InChIInChI=1S/C11H19BrF3NO/c1-4-5-6-16(7-11(13,14)15)10(17)9(12)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyZXLKLSYHUXNJPU-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.60
Rot. Bonds6

About 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 54875675) has the molecular formula C11H19BrF3NO and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID54875675
Molecular FormulaC11H19BrF3NO
Molecular Weight318.18 g/mol
Exact Mass317.06
IUPAC Name2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCCN(CC(F)(F)F)C(=O)C(Br)C(C)C
InChIInChI=1S/C11H19BrF3NO/c1-4-5-6-16(7-11(13,14)15)10(17)9(12)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyZXLKLSYHUXNJPU-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 54875675) is 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCCCN(CC(F)(F)F)C(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is ZXLKLSYHUXNJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO/c1-4-5-6-16(7-11(13,14)15)10(17)9(12)8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 318.18 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 54875675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).