2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile

C15H12F3NO2 — CID 23505234

IUPAC2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESCc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C15H12F3NO2/c1-8-6-10(15(16,17)18)4-5-11(8)14(21)12(7-19)13(20)9-2-3-9/h4-6,9,12H,2-3H2,1H3
InChIKeyNKBUBUHLKYCQJM-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.32
Rot. Bonds4

About 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile

2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile (PubChem CID 23505234) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
PubChem CID23505234
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESCc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C15H12F3NO2/c1-8-6-10(15(16,17)18)4-5-11(8)14(21)12(7-19)13(20)9-2-3-9/h4-6,9,12H,2-3H2,1H3
InChIKeyNKBUBUHLKYCQJM-UHFFFAOYSA-N
XLogP3.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile (CID 23505234) is 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile is Cc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The InChIKey is NKBUBUHLKYCQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-8-6-10(15(16,17)18)4-5-11(8)14(21)12(7-19)13(20)9-2-3-9/h4-6,9,12H,2-3H2,1H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile has a molecular weight of 295.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 23505234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).