N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide

C10H3BrF7NO3 — CID 20590595

IUPACN-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc2c(cc1Br)OC(F)(F)C(F)(F)O2)C(F)(F)F
InChIInChI=1S/C10H3BrF7NO3/c11-3-1-5-6(22-10(17,18)9(15,16)21-5)2-4(3)19-7(20)8(12,13)14/h1-2H,(H,19,20)
InChIKeyBAXQCCLQWYHIPO-UHFFFAOYSA-N
MW398.03 g/mol
LogP3.91
Rot. Bonds1

About N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide

N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide (PubChem CID 20590595) has the molecular formula C10H3BrF7NO3 and a molecular weight of 398.03 g/mol. Its IUPAC name is N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide
PubChem CID20590595
Molecular FormulaC10H3BrF7NO3
Molecular Weight398.03 g/mol
Exact Mass396.92
IUPAC NameN-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc2c(cc1Br)OC(F)(F)C(F)(F)O2)C(F)(F)F
InChIInChI=1S/C10H3BrF7NO3/c11-3-1-5-6(22-10(17,18)9(15,16)21-5)2-4(3)19-7(20)8(12,13)14/h1-2H,(H,19,20)
InChIKeyBAXQCCLQWYHIPO-UHFFFAOYSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.03
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide (CID 20590595) is N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide is O=C(Nc1cc2c(cc1Br)OC(F)(F)C(F)(F)O2)C(F)(F)F.
What is the InChIKey of N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide?
The InChIKey is BAXQCCLQWYHIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF7NO3/c11-3-1-5-6(22-10(17,18)9(15,16)21-5)2-4(3)19-7(20)8(12,13)14/h1-2H,(H,19,20).
What are the key properties of N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide?
N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide has a molecular weight of 398.03 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 20590595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).