2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide

C9H15BrF3NO — CID 107904389

IUPAC2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCN(CC(F)(F)F)C(=O)C(C)Br
InChIInChI=1S/C9H15BrF3NO/c1-3-4-5-14(6-9(11,12)13)8(15)7(2)10/h7H,3-6H2,1-2H3
InChIKeyMACFLOPQCYTRIU-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.96
Rot. Bonds5

About 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide

2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 107904389) has the molecular formula C9H15BrF3NO and a molecular weight of 290.12 g/mol. Its IUPAC name is 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID107904389
Molecular FormulaC9H15BrF3NO
Molecular Weight290.12 g/mol
Exact Mass289.03
IUPAC Name2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCN(CC(F)(F)F)C(=O)C(C)Br
InChIInChI=1S/C9H15BrF3NO/c1-3-4-5-14(6-9(11,12)13)8(15)7(2)10/h7H,3-6H2,1-2H3
InChIKeyMACFLOPQCYTRIU-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.96
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-N-butyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide (CID 107904389) is 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide is CCCCN(CC(F)(F)F)C(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is MACFLOPQCYTRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO/c1-3-4-5-14(6-9(11,12)13)8(15)7(2)10/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide?
2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 290.12 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 107904389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).