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

C20H8F11NO2 — CID 175568246

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile
SMILESN#CC(F)(C(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)C(F)(F)C(F)F
InChIInChI=1S/C20H8F11NO2/c21-16(22)18(24,25)15(34)17(23,8-32)14(33)10-3-1-9(2-4-10)11-5-12(19(26,27)28)7-13(6-11)20(29,30)31/h1-7,16H
InChIKeyXOPIUGFGLSWIDK-UHFFFAOYSA-N
MW503.27 g/mol
LogP6.28
Rot. Bonds6

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

2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile (PubChem CID 175568246) 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]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile
PubChem CID175568246
Molecular FormulaC20H8F11NO2
Molecular Weight503.27 g/mol
Exact Mass503.04
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile
SMILESN#CC(F)(C(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)C(F)(F)C(F)F
InChIInChI=1S/C20H8F11NO2/c21-16(22)18(24,25)15(34)17(23,8-32)14(33)10-3-1-9(2-4-10)11-5-12(19(26,27)28)7-13(6-11)20(29,30)31/h1-7,16H
InChIKeyXOPIUGFGLSWIDK-UHFFFAOYSA-N
XLogP6.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.27
LogP ≤ 56.28
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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Related Compounds

2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 167430164
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper
CID 167430166
4-[3,5-bis(trifluoromethyl)phenyl]benzenecarboximidamide
CID 34178690
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-en-1-ol
CID 20765801
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-en-1-ol
CID 91173371
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293746
[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxy-di(propan-2-yl)silane
CID 90173471

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile (CID 175568246) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile is N#CC(F)(C(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)C(F)(F)C(F)F.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile?
The InChIKey is XOPIUGFGLSWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F11NO2/c21-16(22)18(24,25)15(34)17(23,8-32)14(33)10-3-1-9(2-4-10)11-5-12(19(26,27)28)7-13(6-11)20(29,30)31/h1-7,16H.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile?
2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile has a molecular weight of 503.27 g/mol, XLogP of 6.28, 6 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]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile is sourced from PubChem (CID 175568246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).