1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

C7H9BrF3NO — CID 130686507

IUPAC1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Br)CCC1
InChIInChI=1S/C7H9BrF3NO/c8-6(2-1-3-6)5(13)12-4-7(9,10)11/h1-4H2,(H,12,13)
InChIKeyFDAPADYUASKZNU-UHFFFAOYSA-N
MW260.05 g/mol
LogP1.98
Rot. Bonds2

About 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 130686507) has the molecular formula C7H9BrF3NO and a molecular weight of 260.05 g/mol. Its IUPAC name is 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID130686507
Molecular FormulaC7H9BrF3NO
Molecular Weight260.05 g/mol
Exact Mass258.98
IUPAC Name1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Br)CCC1
InChIInChI=1S/C7H9BrF3NO/c8-6(2-1-3-6)5(13)12-4-7(9,10)11/h1-4H2,(H,12,13)
InChIKeyFDAPADYUASKZNU-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 130686507) is 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is O=C(NCC(F)(F)F)C1(Br)CCC1.
What is the InChIKey of 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is FDAPADYUASKZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3NO/c8-6(2-1-3-6)5(13)12-4-7(9,10)11/h1-4H2,(H,12,13).
What are the key properties of 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 260.05 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 130686507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).