4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide

C6H3ClF6N4O — CID 4173653

IUPAC4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C6H3ClF6N4O/c7-6(12,13)5(10,11)4(8,9)3(18)16-17-1-14-15-2-17/h1-2H,(H,16,18)
InChIKeyJZSMAOSOOIPOJI-UHFFFAOYSA-N
MW296.56 g/mol
LogP1.45
Rot. Bonds4

About 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide

4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide (PubChem CID 4173653) has the molecular formula C6H3ClF6N4O and a molecular weight of 296.56 g/mol. Its IUPAC name is 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide
PubChem CID4173653
Molecular FormulaC6H3ClF6N4O
Molecular Weight296.56 g/mol
Exact Mass295.99
IUPAC Name4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C6H3ClF6N4O/c7-6(12,13)5(10,11)4(8,9)3(18)16-17-1-14-15-2-17/h1-2H,(H,16,18)
InChIKeyJZSMAOSOOIPOJI-UHFFFAOYSA-N
XLogP1.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.56
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide (CID 4173653) is 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide is O=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide?
The InChIKey is JZSMAOSOOIPOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF6N4O/c7-6(12,13)5(10,11)4(8,9)3(18)16-17-1-14-15-2-17/h1-2H,(H,16,18).
What are the key properties of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide?
4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide has a molecular weight of 296.56 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 4173653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).