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

C9H3F13N4O — CID 5071073

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-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)F
InChIInChI=1S/C9H3F13N4O/c10-4(11,3(27)25-26-1-23-24-2-26)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H,(H,25,27)
InChIKeyVDNHLCROENFUNE-UHFFFAOYSA-N
MW430.12 g/mol
LogP3.09
Rot. Bonds6

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

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide (PubChem CID 5071073) has the molecular formula C9H3F13N4O and a molecular weight of 430.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide
PubChem CID5071073
Molecular FormulaC9H3F13N4O
Molecular Weight430.12 g/mol
Exact Mass430.01
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-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)F
InChIInChI=1S/C9H3F13N4O/c10-4(11,3(27)25-26-1-23-24-2-26)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H,(H,25,27)
InChIKeyVDNHLCROENFUNE-UHFFFAOYSA-N
XLogP3.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 53.09
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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide (CID 5071073) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-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)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
The InChIKey is VDNHLCROENFUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F13N4O/c10-4(11,3(27)25-26-1-23-24-2-26)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H,(H,25,27).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide has a molecular weight of 430.12 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(1,2,4-triazol-4-yl)heptanamide is sourced from PubChem (CID 5071073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).