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

C16H13F6NO2 — CID 165115664

IUPAC2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F6NO2/c1-14(2,3)13(25)11(7-23)12(24)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11H,1-3H3
InChIKeySVKAOHSEUSHSEL-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.66
Rot. Bonds3

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

2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 165115664) has the molecular formula C16H13F6NO2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID165115664
Molecular FormulaC16H13F6NO2
Molecular Weight365.27 g/mol
Exact Mass365.09
IUPAC Name2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F6NO2/c1-14(2,3)13(25)11(7-23)12(24)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11H,1-3H3
InChIKeySVKAOHSEUSHSEL-UHFFFAOYSA-N
XLogP4.66
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
CID 54247050
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
CID 98361339
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15181275
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide
CID 132849037
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
CID 119008601

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile (CID 165115664) is 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is SVKAOHSEUSHSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO2/c1-14(2,3)13(25)11(7-23)12(24)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11H,1-3H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 365.27 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 165115664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).