1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole

C9H3F11N2 — CID 15321651

IUPAC1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole
SMILESFC(F)(F)C(=C(n1cccn1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3F11N2/c10-6(11,9(18,19)20)5(22-3-1-2-21-22)4(7(12,13)14)8(15,16)17/h1-3H
InChIKeyVEOGSXVNVIDDGQ-UHFFFAOYSA-N
MW348.12 g/mol
LogP4.42
Rot. Bonds2

About 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole

1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole (PubChem CID 15321651) has the molecular formula C9H3F11N2 and a molecular weight of 348.12 g/mol. Its IUPAC name is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole.

Molecular Properties

Compound Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole
PubChem CID15321651
Molecular FormulaC9H3F11N2
Molecular Weight348.12 g/mol
Exact Mass348.01
IUPAC Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole
SMILESFC(F)(F)C(=C(n1cccn1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3F11N2/c10-6(11,9(18,19)20)5(22-3-1-2-21-22)4(7(12,13)14)8(15,16)17/h1-3H
InChIKeyVEOGSXVNVIDDGQ-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-1H-pyrazole
CID 18981687
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CID 22747510
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CID 25247479
Tetrafluoroethyl 1h pyrazol
CID 67379177
1-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
1-(4,4-Difluoro-3-methylbut-3-enyl)pyrazole
CID 155933446
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
Platinum;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044135
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole
CID 59360766
Iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
CID 59757592
1-(3,3,3-Trifluoropropyl)pyrazole
CID 64565547
1-(1,1,3,3,3-Pentafluoropropyl)pyrazole
CID 68809292

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole?
The IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole (CID 15321651) is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole.
What is the SMILES notation for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole?
The canonical SMILES for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole is FC(F)(F)C(=C(n1cccn1)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole?
The InChIKey is VEOGSXVNVIDDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F11N2/c10-6(11,9(18,19)20)5(22-3-1-2-21-22)4(7(12,13)14)8(15,16)17/h1-3H.
What are the key properties of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole?
1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole has a molecular weight of 348.12 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole is sourced from PubChem (CID 15321651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).