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

C16H14F5NO3 — CID 54247050

IUPAC2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)C(=O)c1ccc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H14F5NO3/c1-15(2,3)13(24)10(7-22)12(23)9-5-4-8(25-14(17)18)6-11(9)16(19,20)21/h4-6,10,14H,1-3H3
InChIKeyQTZOZILTSRLLRH-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.24
Rot. Bonds5

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

2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 54247050) has the molecular formula C16H14F5NO3 and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID54247050
Molecular FormulaC16H14F5NO3
Molecular Weight363.28 g/mol
Exact Mass363.09
IUPAC Name2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)C(=O)c1ccc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H14F5NO3/c1-15(2,3)13(24)10(7-22)12(23)9-5-4-8(25-14(17)18)6-11(9)16(19,20)21/h4-6,10,14H,1-3H3
InChIKeyQTZOZILTSRLLRH-UHFFFAOYSA-N
XLogP4.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619683
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
2-[[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]methylidene]-5-hydroxy-4,4-dimethyl-3-oxopentanenitrile
CID 70440235
1-[5-(difluoromethoxy)-2-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032223
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
CID 118996135
1-[2-amino-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034016
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
CID 134628110
2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
CID 170997940
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile (CID 54247050) is 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)C(=O)c1ccc(OC(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is QTZOZILTSRLLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5NO3/c1-15(2,3)13(24)10(7-22)12(23)9-5-4-8(25-14(17)18)6-11(9)16(19,20)21/h4-6,10,14H,1-3H3.
What are the key properties of 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile?
2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 363.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 54247050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).