rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one

C15H20F3O2Rh- — CID 163883852

IUPACrhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one
SMILESC=[C-]C(=O)C1=C(C(CC(C)C)C(C)(O)C(F)(F)F)CC1.[Rh]
InChIInChI=1S/C15H20F3O2.Rh/c1-5-13(19)11-7-6-10(11)12(8-9(2)3)14(4,20)15(16,17)18;/h9,12,20H,1,6-8H2,2-4H3;/q-1;
InChIKeyITXRFKCRUFKDJB-UHFFFAOYSA-N
MW392.22 g/mol
LogP3.61
Rot. Bonds6

About rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one

rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one (PubChem CID 163883852) has the molecular formula C15H20F3O2Rh- and a molecular weight of 392.22 g/mol. Its IUPAC name is rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Namerhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one
PubChem CID163883852
Molecular FormulaC15H20F3O2Rh-
Molecular Weight392.22 g/mol
Exact Mass392.05
IUPAC Namerhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one
SMILESC=[C-]C(=O)C1=C(C(CC(C)C)C(C)(O)C(F)(F)F)CC1.[Rh]
InChIInChI=1S/C15H20F3O2.Rh/c1-5-13(19)11-7-6-10(11)12(8-9(2)3)14(4,20)15(16,17)18;/h9,12,20H,1,6-8H2,2-4H3;/q-1;
InChIKeyITXRFKCRUFKDJB-UHFFFAOYSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161337095
9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one
CID 121308750
3-(diethylamino)-1,1,1-trifluoro-2-methylbutan-2-ol;nickel
CID 169074098
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231755
tert-butyl N-hydroxy-N-(5-methylhex-1-en-3-yl)carbamate
CID 11593809
3-(diethylamino)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;nickel
CID 169074008

Frequently Asked Questions

What is the IUPAC name of rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one?
The IUPAC name of rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one (CID 163883852) is rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one.
What is the SMILES notation for rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one?
The canonical SMILES for rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one is C=[C-]C(=O)C1=C(C(CC(C)C)C(C)(O)C(F)(F)F)CC1.[Rh].
What is the InChIKey of rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one?
The InChIKey is ITXRFKCRUFKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3O2.Rh/c1-5-13(19)11-7-6-10(11)12(8-9(2)3)14(4,20)15(16,17)18;/h9,12,20H,1,6-8H2,2-4H3;/q-1;.
What are the key properties of rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one?
rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one has a molecular weight of 392.22 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for rhodium;1-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclobuten-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163883852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).