N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide

C6H5BrF2N2O2 — CID 130616438

IUPACN-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(NCC(F)(F)Br)c1cnco1
InChIInChI=1S/C6H5BrF2N2O2/c7-6(8,9)2-11-5(12)4-1-10-3-13-4/h1,3H,2H2,(H,11,12)
InChIKeyZMOCVHHPCWKTOH-UHFFFAOYSA-N
MW255.02 g/mol
LogP1.39
Rot. Bonds3

About N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide

N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide (PubChem CID 130616438) has the molecular formula C6H5BrF2N2O2 and a molecular weight of 255.02 g/mol. Its IUPAC name is N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide
PubChem CID130616438
Molecular FormulaC6H5BrF2N2O2
Molecular Weight255.02 g/mol
Exact Mass253.95
IUPAC NameN-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(NCC(F)(F)Br)c1cnco1
InChIInChI=1S/C6H5BrF2N2O2/c7-6(8,9)2-11-5(12)4-1-10-3-13-4/h1,3H,2H2,(H,11,12)
InChIKeyZMOCVHHPCWKTOH-UHFFFAOYSA-N
XLogP1.39
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.02
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide (CID 130616438) is N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide is O=C(NCC(F)(F)Br)c1cnco1.
What is the InChIKey of N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is ZMOCVHHPCWKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF2N2O2/c7-6(8,9)2-11-5(12)4-1-10-3-13-4/h1,3H,2H2,(H,11,12).
What are the key properties of N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide?
N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 255.02 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,2-difluoroethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 130616438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).