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

C11H19BrF3NO — CID 54875704

IUPAC2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)C(Br)C(C)C
InChIInChI=1S/C11H19BrF3NO/c1-7(2)5-16(6-11(13,14)15)10(17)9(12)8(3)4/h7-9H,5-6H2,1-4H3
InChIKeyYWHTWHSBRSNRPH-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.45
Rot. Bonds5

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

2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 54875704) has the molecular formula C11H19BrF3NO and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID54875704
Molecular FormulaC11H19BrF3NO
Molecular Weight318.18 g/mol
Exact Mass317.06
IUPAC Name2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)C(Br)C(C)C
InChIInChI=1S/C11H19BrF3NO/c1-7(2)5-16(6-11(13,14)15)10(17)9(12)8(3)4/h7-9H,5-6H2,1-4H3
InChIKeyYWHTWHSBRSNRPH-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
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 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide (CID 54875704) is 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide is CC(C)CN(CC(F)(F)F)C(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YWHTWHSBRSNRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO/c1-7(2)5-16(6-11(13,14)15)10(17)9(12)8(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide?
2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 318.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 54875704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).