9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide

C11H3ClF16N4O — CID 4106925

IUPAC9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H3ClF16N4O/c12-11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)6(17,18)5(15,16)4(13,14)3(33)31-32-1-29-30-2-32/h1-2H,(H,31,33)
InChIKeyVIILQDABKFKLCB-UHFFFAOYSA-N
MW546.59 g/mol
LogP4.63
Rot. Bonds9

About 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide (PubChem CID 4106925) has the molecular formula C11H3ClF16N4O and a molecular weight of 546.59 g/mol. Its IUPAC name is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide.

Molecular Properties

Compound Name9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
PubChem CID4106925
Molecular FormulaC11H3ClF16N4O
Molecular Weight546.59 g/mol
Exact Mass545.97
IUPAC Name9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11H3ClF16N4O/c12-11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)6(17,18)5(15,16)4(13,14)3(33)31-32-1-29-30-2-32/h1-2H,(H,31,33)
InChIKeyVIILQDABKFKLCB-UHFFFAOYSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.63
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 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?
The IUPAC name of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide (CID 4106925) is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide.
What is the SMILES notation for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?
The canonical SMILES for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide 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)C(F)(F)Cl.
What is the InChIKey of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?
The InChIKey is VIILQDABKFKLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3ClF16N4O/c12-11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)6(17,18)5(15,16)4(13,14)3(33)31-32-1-29-30-2-32/h1-2H,(H,31,33).
What are the key properties of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide has a molecular weight of 546.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide is sourced from PubChem (CID 4106925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).