4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one

C13H15F3N2O — CID 3984147

IUPAC4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one
SMILESCc1ccc(C(=CC(=O)C(F)(F)F)NN(C)C)cc1
InChIInChI=1S/C13H15F3N2O/c1-9-4-6-10(7-5-9)11(17-18(2)3)8-12(19)13(14,15)16/h4-8,17H,1-3H3
InChIKeyDPLFJOFTMVDGHW-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.53
Rot. Bonds4

About 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one

4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one (PubChem CID 3984147) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one
PubChem CID3984147
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one
SMILESCc1ccc(C(=CC(=O)C(F)(F)F)NN(C)C)cc1
InChIInChI=1S/C13H15F3N2O/c1-9-4-6-10(7-5-9)11(17-18(2)3)8-12(19)13(14,15)16/h4-8,17H,1-3H3
InChIKeyDPLFJOFTMVDGHW-UHFFFAOYSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one?
The IUPAC name of 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one (CID 3984147) is 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one?
The canonical SMILES for 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one is Cc1ccc(C(=CC(=O)C(F)(F)F)NN(C)C)cc1.
What is the InChIKey of 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one?
The InChIKey is DPLFJOFTMVDGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-9-4-6-10(7-5-9)11(17-18(2)3)8-12(19)13(14,15)16/h4-8,17H,1-3H3.
What are the key properties of 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one?
4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one has a molecular weight of 272.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 3984147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).