2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide

C9H4F12N4O — CID 3564386

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H4F12N4O/c10-3(11)5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(26)24-25-1-22-23-2-25/h1-3H,(H,24,26)
InChIKeyQPPVNNLXGAHIOW-UHFFFAOYSA-N
MW412.13 g/mol
LogP2.79
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide (PubChem CID 3564386) has the molecular formula C9H4F12N4O and a molecular weight of 412.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide
PubChem CID3564386
Molecular FormulaC9H4F12N4O
Molecular Weight412.13 g/mol
Exact Mass412.02
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H4F12N4O/c10-3(11)5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(26)24-25-1-22-23-2-25/h1-3H,(H,24,26)
InChIKeyQPPVNNLXGAHIOW-UHFFFAOYSA-N
XLogP2.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.13
LogP ≤ 52.79
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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide (CID 3564386) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide is O=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
The InChIKey is QPPVNNLXGAHIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F12N4O/c10-3(11)5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(26)24-25-1-22-23-2-25/h1-3H,(H,24,26).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide has a molecular weight of 412.13 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(1,2,4-triazol-4-yl)heptanamide is sourced from PubChem (CID 3564386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).