dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium

C13H12Cl2F3NO3Ru — CID 59273372

IUPACdichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(NC(=O)C(=O)C(F)(F)F)cc1C=[Ru](Cl)Cl
InChIInChI=1S/C13H12F3NO3.2ClH.Ru/c1-7(2)20-10-5-4-9(6-8(10)3)17-12(19)11(18)13(14,15)16;;;/h3-7H,1-2H3,(H,17,19);2*1H;/q;;;+2/p-2
InChIKeyKLHVMLAQJRGLIZ-UHFFFAOYSA-L
MW459.21 g/mol
LogP3.62
Rot. Bonds5

About dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium

dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium (PubChem CID 59273372) has the molecular formula C13H12Cl2F3NO3Ru and a molecular weight of 459.21 g/mol. Its IUPAC name is dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium.

Molecular Properties

Compound Namedichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium
PubChem CID59273372
Molecular FormulaC13H12Cl2F3NO3Ru
Molecular Weight459.21 g/mol
Exact Mass458.92
IUPAC Namedichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(NC(=O)C(=O)C(F)(F)F)cc1C=[Ru](Cl)Cl
InChIInChI=1S/C13H12F3NO3.2ClH.Ru/c1-7(2)20-10-5-4-9(6-8(10)3)17-12(19)11(18)13(14,15)16;;;/h3-7H,1-2H3,(H,17,19);2*1H;/q;;;+2/p-2
InChIKeyKLHVMLAQJRGLIZ-UHFFFAOYSA-L
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 59273360
dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 140726756
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 170653168
dichloro-[(5-formyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 140664604
dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 135024694
dichloro-[(5-methoxy-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 153434955
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CID 59273370
dichloro-[[2-propan-2-yloxy-5-[(trimethylazaniumyl)methyl]phenyl]methylidene]ruthenium
CID 167346276
carbanide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 20816790
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
1-(3-fluoro-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774555
N-[3-[(E)-2-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]ethenyl]-4-propan-2-yloxyphenyl]-2,2,2-trifluoroacetamide
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Frequently Asked Questions

What is the IUPAC name of dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium?
The IUPAC name of dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium (CID 59273372) is dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium.
What is the SMILES notation for dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium?
The canonical SMILES for dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium is CC(C)Oc1ccc(NC(=O)C(=O)C(F)(F)F)cc1C=[Ru](Cl)Cl.
What is the InChIKey of dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium?
The InChIKey is KLHVMLAQJRGLIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12F3NO3.2ClH.Ru/c1-7(2)20-10-5-4-9(6-8(10)3)17-12(19)11(18)13(14,15)16;;;/h3-7H,1-2H3,(H,17,19);2*1H;/q;;;+2/p-2.
What are the key properties of dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium?
dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium has a molecular weight of 459.21 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium is sourced from PubChem (CID 59273372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).