[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone

C22H6F26N2O — CID 2735979

IUPAC[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H
InChIKeyIPYGQAQYTYRSSI-UHFFFAOYSA-N
MW808.25 g/mol
LogP9.96
Rot. Bonds11

About [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone

[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone (PubChem CID 2735979) has the molecular formula C22H6F26N2O and a molecular weight of 808.25 g/mol. Its IUPAC name is [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone
PubChem CID2735979
Molecular FormulaC22H6F26N2O
Molecular Weight808.25 g/mol
Exact Mass808.01
IUPAC Name[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H
InChIKeyIPYGQAQYTYRSSI-UHFFFAOYSA-N
XLogP9.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.25
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone (CID 2735979) is [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone?
The InChIKey is IPYGQAQYTYRSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H.
What are the key properties of [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone?
[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone has a molecular weight of 808.25 g/mol, XLogP of 9.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 2735979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).