2-bromo-N-(2,2,2-trifluoroethoxy)butanamide

C6H9BrF3NO2 — CID 82714549

IUPAC2-bromo-N-(2,2,2-trifluoroethoxy)butanamide
SMILESCCC(Br)C(=O)NOCC(F)(F)F
InChIInChI=1S/C6H9BrF3NO2/c1-2-4(7)5(12)11-13-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyQMQZFKBSSYSMDH-UHFFFAOYSA-N
MW264.04 g/mol
LogP1.77
Rot. Bonds4

About 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide

2-bromo-N-(2,2,2-trifluoroethoxy)butanamide (PubChem CID 82714549) has the molecular formula C6H9BrF3NO2 and a molecular weight of 264.04 g/mol. Its IUPAC name is 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2,2,2-trifluoroethoxy)butanamide
PubChem CID82714549
Molecular FormulaC6H9BrF3NO2
Molecular Weight264.04 g/mol
Exact Mass262.98
IUPAC Name2-bromo-N-(2,2,2-trifluoroethoxy)butanamide
SMILESCCC(Br)C(=O)NOCC(F)(F)F
InChIInChI=1S/C6H9BrF3NO2/c1-2-4(7)5(12)11-13-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyQMQZFKBSSYSMDH-UHFFFAOYSA-N
XLogP1.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide?
The IUPAC name of 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide (CID 82714549) is 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide.
What is the SMILES notation for 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide?
The canonical SMILES for 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide is CCC(Br)C(=O)NOCC(F)(F)F.
What is the InChIKey of 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide?
The InChIKey is QMQZFKBSSYSMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF3NO2/c1-2-4(7)5(12)11-13-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide?
2-bromo-N-(2,2,2-trifluoroethoxy)butanamide has a molecular weight of 264.04 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2,2-trifluoroethoxy)butanamide is sourced from PubChem (CID 82714549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).