3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole

C15H7F13N2 — CID 2782570

IUPAC3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H7F13N2/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,(H,29,30)
InChIKeyVMNRZBDGGQYZPX-UHFFFAOYSA-N
MW462.21 g/mol
LogP6.27
Rot. Bonds6

About 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole

3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole (PubChem CID 2782570) has the molecular formula C15H7F13N2 and a molecular weight of 462.21 g/mol. Its IUPAC name is 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole.

Molecular Properties

Compound Name3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole
PubChem CID2782570
Molecular FormulaC15H7F13N2
Molecular Weight462.21 g/mol
Exact Mass462.04
IUPAC Name3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H7F13N2/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,(H,29,30)
InChIKeyVMNRZBDGGQYZPX-UHFFFAOYSA-N
XLogP6.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.21
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
The IUPAC name of 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole (CID 2782570) is 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole.
What is the SMILES notation for 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
The canonical SMILES for 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
The InChIKey is VMNRZBDGGQYZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F13N2/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,(H,29,30).
What are the key properties of 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole has a molecular weight of 462.21 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole is sourced from PubChem (CID 2782570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).