8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide

C10H3ClF14N4O — CID 3649476

IUPAC8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H3ClF14N4O/c11-10(24,25)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)3(30)28-29-1-26-27-2-29/h1-2H,(H,28,30)
InChIKeyKQOWJIFIQTWDAS-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.99
Rot. Bonds8

About 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide

8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide (PubChem CID 3649476) has the molecular formula C10H3ClF14N4O and a molecular weight of 496.59 g/mol. Its IUPAC name is 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide.

Molecular Properties

Compound Name8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide
PubChem CID3649476
Molecular FormulaC10H3ClF14N4O
Molecular Weight496.59 g/mol
Exact Mass495.98
IUPAC Name8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H3ClF14N4O/c11-10(24,25)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)3(30)28-29-1-26-27-2-29/h1-2H,(H,28,30)
InChIKeyKQOWJIFIQTWDAS-UHFFFAOYSA-N
XLogP3.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.99
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 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide?
The IUPAC name of 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide (CID 3649476) is 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide.
What is the SMILES notation for 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide?
The canonical SMILES for 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide is O=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide?
The InChIKey is KQOWJIFIQTWDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF14N4O/c11-10(24,25)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)3(30)28-29-1-26-27-2-29/h1-2H,(H,28,30).
What are the key properties of 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide?
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide has a molecular weight of 496.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(1,2,4-triazol-4-yl)octanamide is sourced from PubChem (CID 3649476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).