bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium

C32H24Cl2F6N2O2Ti — CID 11216193

IUPACbis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium
SMILESCl[Ti]Cl.O=C(/C=C(\Nc1ccccc1)C(F)(F)F)c1ccccc1.O=C(/C=C(\Nc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/2C16H12F3NO.2ClH.Ti/c2*17-16(18,19)15(20-13-9-5-2-6-10-13)11-14(21)12-7-3-1-4-8-12;;;/h2*1-11,20H;2*1H;/q;;;;+2/p-2/b2*15-11-;;;
InChIKeyKMVVADOZLBJWEO-ZOPFDXGDSA-L
MW701.32 g/mol
LogP10.23
Rot. Bonds8

About bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium

bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium (PubChem CID 11216193) has the molecular formula C32H24Cl2F6N2O2Ti and a molecular weight of 701.32 g/mol. Its IUPAC name is bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium.

Molecular Properties

Compound Namebis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium
PubChem CID11216193
Molecular FormulaC32H24Cl2F6N2O2Ti
Molecular Weight701.32 g/mol
Exact Mass700.06
IUPAC Namebis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium
SMILESCl[Ti]Cl.O=C(/C=C(\Nc1ccccc1)C(F)(F)F)c1ccccc1.O=C(/C=C(\Nc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/2C16H12F3NO.2ClH.Ti/c2*17-16(18,19)15(20-13-9-5-2-6-10-13)11-14(21)12-7-3-1-4-8-12;;;/h2*1-11,20H;2*1H;/q;;;;+2/p-2/b2*15-11-;;;
InChIKeyKMVVADOZLBJWEO-ZOPFDXGDSA-L
XLogP10.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.32
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4,4-trifluoro-3-hydrazinyl-1-phenylbut-2-en-1-one
CID 177436392
(Z)-3-anilino-4-methoxy-4-methyl-1-phenylpent-2-en-1-one
CID 91872186
hafnium;tetrakis((Z)-4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one)
CID 135667027
(E)-3-cyclopropyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 177493417
(2E,4Z)-5-anilino-1,3,5-triphenylpenta-2,4-dien-1-one
CID 162340783
(Z)-1,3-diphenyl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 53385273
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
CID 110272456
(Z)-3-anilino-3-phenyl-1-(4-phenylphenyl)prop-2-en-1-one
CID 51356633
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(E)-4-oxo-N,4-diphenylbut-2-enamide
CID 12588042
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442

Frequently Asked Questions

What is the IUPAC name of bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium?
The IUPAC name of bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium (CID 11216193) is bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium.
What is the SMILES notation for bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium?
The canonical SMILES for bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium is Cl[Ti]Cl.O=C(/C=C(\Nc1ccccc1)C(F)(F)F)c1ccccc1.O=C(/C=C(\Nc1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium?
The InChIKey is KMVVADOZLBJWEO-ZOPFDXGDSA-L. The full InChI is InChI=1S/2C16H12F3NO.2ClH.Ti/c2*17-16(18,19)15(20-13-9-5-2-6-10-13)11-14(21)12-7-3-1-4-8-12;;;/h2*1-11,20H;2*1H;/q;;;;+2/p-2/b2*15-11-;;;.
What are the key properties of bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium?
bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium has a molecular weight of 701.32 g/mol, XLogP of 10.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-3-anilino-4,4,4-trifluoro-1-phenylbut-2-en-1-one);dichlorotitanium is sourced from PubChem (CID 11216193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).