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

C16H16F3NO4S — CID 18977972

IUPAC4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)C(=O)c1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C16H16F3NO4S/c1-15(2,3)14(22)11(8-20)13(21)10-6-5-9(25(4,23)24)7-12(10)16(17,18)19/h5-7,11H,1-4H3
InChIKeyKXNQLXNKQZGYLX-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.05
Rot. Bonds4

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

4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile (PubChem CID 18977972) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile
PubChem CID18977972
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Name4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)C(=O)c1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C16H16F3NO4S/c1-15(2,3)14(22)11(8-20)13(21)10-6-5-9(25(4,23)24)7-12(10)16(17,18)19/h5-7,11H,1-4H3
InChIKeyKXNQLXNKQZGYLX-UHFFFAOYSA-N
XLogP3.05
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile (CID 18977972) is 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)C(=O)c1ccc(S(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile?
The InChIKey is KXNQLXNKQZGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c1-15(2,3)14(22)11(8-20)13(21)10-6-5-9(25(4,23)24)7-12(10)16(17,18)19/h5-7,11H,1-4H3.
What are the key properties of 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile?
4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile has a molecular weight of 375.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile is sourced from PubChem (CID 18977972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).