(Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

C12H13F3N2O — CID 98211448

IUPAC(Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCN(C)N/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2O/c1-17(2)16-10(8-11(18)12(13,14)15)9-6-4-3-5-7-9/h3-8,16H,1-2H3/b10-8-
InChIKeyMQBGPCSZMOCVRI-NTMALXAHSA-N
MW258.24 g/mol
LogP2.23
Rot. Bonds4

About (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

(Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (PubChem CID 98211448) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
PubChem CID98211448
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCN(C)N/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2O/c1-17(2)16-10(8-11(18)12(13,14)15)9-6-4-3-5-7-9/h3-8,16H,1-2H3/b10-8-
InChIKeyMQBGPCSZMOCVRI-NTMALXAHSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.23
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 (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (CID 98211448) is (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is CN(C)N/C(=C\C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The InChIKey is MQBGPCSZMOCVRI-NTMALXAHSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-17(2)16-10(8-11(18)12(13,14)15)9-6-4-3-5-7-9/h3-8,16H,1-2H3/b10-8-.
What are the key properties of (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
(Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one has a molecular weight of 258.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,2-dimethylhydrazinyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is sourced from PubChem (CID 98211448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).