2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile

C20H8F11NO2 — CID 167430164

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
SMILESN#CC(C(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F11NO2/c21-17(22,20(29,30)31)16(34)14(8-32)15(33)10-3-1-9(2-4-10)11-5-12(18(23,24)25)7-13(6-11)19(26,27)28/h1-7,14H
InChIKeyKQKWXHZHDPFFOX-UHFFFAOYSA-N
MW503.27 g/mol
LogP6.48
Rot. Bonds5

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile

2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile (PubChem CID 167430164) has the molecular formula C20H8F11NO2 and a molecular weight of 503.27 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
PubChem CID167430164
Molecular FormulaC20H8F11NO2
Molecular Weight503.27 g/mol
Exact Mass503.04
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
SMILESN#CC(C(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F11NO2/c21-17(22,20(29,30)31)16(34)14(8-32)15(33)10-3-1-9(2-4-10)11-5-12(18(23,24)25)7-13(6-11)19(26,27)28/h1-7,14H
InChIKeyKQKWXHZHDPFFOX-UHFFFAOYSA-N
XLogP6.48
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.27
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile (CID 167430164) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile is N#CC(C(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The InChIKey is KQKWXHZHDPFFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F11NO2/c21-17(22,20(29,30)31)16(34)14(8-32)15(33)10-3-1-9(2-4-10)11-5-12(18(23,24)25)7-13(6-11)19(26,27)28/h1-7,14H.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile has a molecular weight of 503.27 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile is sourced from PubChem (CID 167430164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).