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

C13H8F8N2 — CID 2249931

IUPAC5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H8F8N2/c14-10(15)12(18,19)13(20,21)11(16,17)9-6-8(22-23-9)7-4-2-1-3-5-7/h1-6,10H,(H,22,23)
InChIKeyZWSZMCHCLUELLC-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.70
Rot. Bonds5

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

5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole (PubChem CID 2249931) has the molecular formula C13H8F8N2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole
PubChem CID2249931
Molecular FormulaC13H8F8N2
Molecular Weight344.21 g/mol
Exact Mass344.06
IUPAC Name5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H8F8N2/c14-10(15)12(18,19)13(20,21)11(16,17)9-6-8(22-23-9)7-4-2-1-3-5-7/h1-6,10H,(H,22,23)
InChIKeyZWSZMCHCLUELLC-UHFFFAOYSA-N
XLogP4.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 18774
CID 18774
CID 70840
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CID 599501
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CID 136655
CID 136655
CID 17155
CID 17155
CID 139601
CID 139601
CID 2740124
CID 2740124
CID 11506914
CID 11506914
CID 2806015
CID 2806015
CID 820804
CID 820804
CID 1487504
CID 1487504
CID 736768
CID 736768

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole?
The IUPAC name of 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole (CID 2249931) is 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole is FC(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-octafluorobutyl)-3-phenyl-1H-pyrazole?
The InChIKey is ZWSZMCHCLUELLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F8N2/c14-10(15)12(18,19)13(20,21)11(16,17)9-6-8(22-23-9)7-4-2-1-3-5-7/h1-6,10H,(H,22,23).
What are the key properties of 5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole?
5-(1,1,2,2,3,3,4,4-octafluorobutyl)-3-phenyl-1H-pyrazole has a molecular weight of 344.21 g/mol, XLogP of 4.70, 5 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-octafluorobutyl)-3-phenyl-1H-pyrazole is sourced from PubChem (CID 2249931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).