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

C13H7F9N2 — CID 2782560

IUPAC5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H7F9N2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-6-8(23-24-9)7-4-2-1-3-5-7/h1-6H,(H,23,24)
InChIKeySVXMNQVFCJCBTQ-UHFFFAOYSA-N
MW362.20 g/mol
LogP5.00
Rot. Bonds4

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

5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole (PubChem CID 2782560) has the molecular formula C13H7F9N2 and a molecular weight of 362.20 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole
PubChem CID2782560
Molecular FormulaC13H7F9N2
Molecular Weight362.20 g/mol
Exact Mass362.05
IUPAC Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H7F9N2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-6-8(23-24-9)7-4-2-1-3-5-7/h1-6H,(H,23,24)
InChIKeySVXMNQVFCJCBTQ-UHFFFAOYSA-N
XLogP5.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.20
LogP ≤ 55.00
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 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole (CID 2782560) is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole?
The InChIKey is SVXMNQVFCJCBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F9N2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-6-8(23-24-9)7-4-2-1-3-5-7/h1-6H,(H,23,24).
What are the key properties of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole?
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole has a molecular weight of 362.20 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole is sourced from PubChem (CID 2782560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).