N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide

C9H14Br2F3NO2 — CID 107867974

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCCC(CBr)(CBr)NC(=O)COCC(F)(F)F
InChIInChI=1S/C9H14Br2F3NO2/c1-2-8(4-10,5-11)15-7(16)3-17-6-9(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyJFSQAAVIGKBMCO-UHFFFAOYSA-N
MW385.02 g/mol
LogP2.62
Rot. Bonds7

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 107867974) has the molecular formula C9H14Br2F3NO2 and a molecular weight of 385.02 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID107867974
Molecular FormulaC9H14Br2F3NO2
Molecular Weight385.02 g/mol
Exact Mass382.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCCC(CBr)(CBr)NC(=O)COCC(F)(F)F
InChIInChI=1S/C9H14Br2F3NO2/c1-2-8(4-10,5-11)15-7(16)3-17-6-9(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyJFSQAAVIGKBMCO-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.02
LogP ≤ 52.62
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 N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 107867974) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide is CCC(CBr)(CBr)NC(=O)COCC(F)(F)F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is JFSQAAVIGKBMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2F3NO2/c1-2-8(4-10,5-11)15-7(16)3-17-6-9(12,13)14/h2-6H2,1H3,(H,15,16).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 385.02 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 107867974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).