N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide

C11H17BrF3NO2 — CID 59646308

IUPACN-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide
SMILESCC/C(=C\COCCCNC(=O)C(F)(F)F)CBr
InChIInChI=1S/C11H17BrF3NO2/c1-2-9(8-12)4-7-18-6-3-5-16-10(17)11(13,14)15/h4H,2-3,5-8H2,1H3,(H,16,17)/b9-4+
InChIKeyYYXRKHNZLDMXTG-RUDMXATFSA-N
MW332.16 g/mol
LogP2.80
Rot. Bonds8

About N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide

N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide (PubChem CID 59646308) has the molecular formula C11H17BrF3NO2 and a molecular weight of 332.16 g/mol. Its IUPAC name is N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide
PubChem CID59646308
Molecular FormulaC11H17BrF3NO2
Molecular Weight332.16 g/mol
Exact Mass331.04
IUPAC NameN-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide
SMILESCC/C(=C\COCCCNC(=O)C(F)(F)F)CBr
InChIInChI=1S/C11H17BrF3NO2/c1-2-9(8-12)4-7-18-6-3-5-16-10(17)11(13,14)15/h4H,2-3,5-8H2,1H3,(H,16,17)/b9-4+
InChIKeyYYXRKHNZLDMXTG-RUDMXATFSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide (CID 59646308) is N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide is CC/C(=C\COCCCNC(=O)C(F)(F)F)CBr.
What is the InChIKey of N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is YYXRKHNZLDMXTG-RUDMXATFSA-N. The full InChI is InChI=1S/C11H17BrF3NO2/c1-2-9(8-12)4-7-18-6-3-5-16-10(17)11(13,14)15/h4H,2-3,5-8H2,1H3,(H,16,17)/b9-4+.
What are the key properties of N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide?
N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 332.16 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(bromomethyl)pent-2-enoxy]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59646308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).