N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide

C7H9BrF3NO — CID 141110765

IUPACN-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC(CBr)C1)C(F)(F)F
InChIInChI=1S/C7H9BrF3NO/c8-3-4-1-5(2-4)12-6(13)7(9,10)11/h4-5H,1-3H2,(H,12,13)
InChIKeyVZLATZBCGDSNRF-UHFFFAOYSA-N
MW260.05 g/mol
LogP1.84
Rot. Bonds2

About N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide

N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide (PubChem CID 141110765) has the molecular formula C7H9BrF3NO and a molecular weight of 260.05 g/mol. Its IUPAC name is N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide
PubChem CID141110765
Molecular FormulaC7H9BrF3NO
Molecular Weight260.05 g/mol
Exact Mass258.98
IUPAC NameN-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC(CBr)C1)C(F)(F)F
InChIInChI=1S/C7H9BrF3NO/c8-3-4-1-5(2-4)12-6(13)7(9,10)11/h4-5H,1-3H2,(H,12,13)
InChIKeyVZLATZBCGDSNRF-UHFFFAOYSA-N
XLogP1.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.05
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide (CID 141110765) is N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide is O=C(NC1CC(CBr)C1)C(F)(F)F.
What is the InChIKey of N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide?
The InChIKey is VZLATZBCGDSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3NO/c8-3-4-1-5(2-4)12-6(13)7(9,10)11/h4-5H,1-3H2,(H,12,13).
What are the key properties of N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide?
N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide has a molecular weight of 260.05 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)cyclobutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 141110765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).