N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

C10H4F7N3O2 — CID 630316

IUPACN-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1cccc2nonc12)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F7N3O2/c11-8(12,9(13,14)10(15,16)17)7(21)18-4-2-1-3-5-6(4)20-22-19-5/h1-3H,(H,18,21)
InChIKeySLYPJSIHAFLKNQ-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.99
Rot. Bonds3

About N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 630316) has the molecular formula C10H4F7N3O2 and a molecular weight of 331.15 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID630316
Molecular FormulaC10H4F7N3O2
Molecular Weight331.15 g/mol
Exact Mass331.02
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1cccc2nonc12)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F7N3O2/c11-8(12,9(13,14)10(15,16)17)7(21)18-4-2-1-3-5-6(4)20-22-19-5/h1-3H,(H,18,21)
InChIKeySLYPJSIHAFLKNQ-UHFFFAOYSA-N
XLogP2.99
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 630316) is N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(Nc1cccc2nonc12)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is SLYPJSIHAFLKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F7N3O2/c11-8(12,9(13,14)10(15,16)17)7(21)18-4-2-1-3-5-6(4)20-22-19-5/h1-3H,(H,18,21).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 331.15 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 630316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).