(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one

C12H13F3N2O2 — CID 14024797

IUPAC(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(/C(=N\N(C)C)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-17(2)16-10(11(18)12(13,14)15)8-4-6-9(19-3)7-5-8/h4-7H,1-3H3/b16-10+
InChIKeyRUNZLNJPVSPGQY-MHWRWJLKSA-N
MW274.24 g/mol
LogP2.09
Rot. Bonds4

About (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one

(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one (PubChem CID 14024797) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
PubChem CID14024797
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(/C(=N\N(C)C)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-17(2)16-10(11(18)12(13,14)15)8-4-6-9(19-3)7-5-8/h4-7H,1-3H3/b16-10+
InChIKeyRUNZLNJPVSPGQY-MHWRWJLKSA-N
XLogP2.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] N-methylcarbamate
CID 134121037
4-methoxy-N'-(4-methoxybenzoyl)-N,N'-dimethylbenzohydrazide
CID 14949074
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate
CID 102402408
1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 135496700
1-hydrazinylidene-1-(4-methoxyphenyl)propan-2-one
CID 173327483
1-(4-methoxyphenyl)-2-(trifluoromethylsulfonyl)ethanone
CID 10085154
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one?
The IUPAC name of (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one (CID 14024797) is (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one?
The canonical SMILES for (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one is COc1ccc(/C(=N\N(C)C)C(=O)C(F)(F)F)cc1.
What is the InChIKey of (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one?
The InChIKey is RUNZLNJPVSPGQY-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-17(2)16-10(11(18)12(13,14)15)8-4-6-9(19-3)7-5-8/h4-7H,1-3H3/b16-10+.
What are the key properties of (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one?
(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one has a molecular weight of 274.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 14024797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).