4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide

C13H17BrF3NO2 — CID 55763726

IUPAC4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c(C)oc(C)c1Br
InChIInChI=1S/C13H17BrF3NO2/c1-4-5-6-18(7-13(15,16)17)12(19)10-8(2)20-9(3)11(10)14/h4-7H2,1-3H3
InChIKeyCJMNHRXIDODFBX-UHFFFAOYSA-N
MW356.18 g/mol
LogP4.46
Rot. Bonds5

About 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide

4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide (PubChem CID 55763726) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide
PubChem CID55763726
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC Name4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c(C)oc(C)c1Br
InChIInChI=1S/C13H17BrF3NO2/c1-4-5-6-18(7-13(15,16)17)12(19)10-8(2)20-9(3)11(10)14/h4-7H2,1-3H3
InChIKeyCJMNHRXIDODFBX-UHFFFAOYSA-N
XLogP4.46
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide?
The IUPAC name of 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide (CID 55763726) is 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide.
What is the SMILES notation for 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide?
The canonical SMILES for 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1c(C)oc(C)c1Br.
What is the InChIKey of 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide?
The InChIKey is CJMNHRXIDODFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-4-5-6-18(7-13(15,16)17)12(19)10-8(2)20-9(3)11(10)14/h4-7H2,1-3H3.
What are the key properties of 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide?
4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide has a molecular weight of 356.18 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-carboxamide is sourced from PubChem (CID 55763726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).