carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol

C10H7F3FeO5 — CID 134899787

IUPACcarbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H7F3O2.3CO.Fe/c8-7(9,10)4-2-1-3-5(11)6(4)12;3*1-2;/h1-3,5-6,11-12H;;;;/t5-,6+;;;;/m1..../s1
InChIKeyLCYUKUTXUVFINI-NCZQQJITSA-N
MW320.00 g/mol
LogP0.65
Rot. Bonds

About carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol

carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 134899787) has the molecular formula C10H7F3FeO5 and a molecular weight of 320.00 g/mol. Its IUPAC name is carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Namecarbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID134899787
Molecular FormulaC10H7F3FeO5
Molecular Weight320.00 g/mol
Exact Mass319.96
IUPAC Namecarbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H7F3O2.3CO.Fe/c8-7(9,10)4-2-1-3-5(11)6(4)12;3*1-2;/h1-3,5-6,11-12H;;;;/t5-,6+;;;;/m1..../s1
InChIKeyLCYUKUTXUVFINI-NCZQQJITSA-N
XLogP0.65
TPSA100.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.00
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol (CID 134899787) is carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol is O[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is LCYUKUTXUVFINI-NCZQQJITSA-N. The full InChI is InChI=1S/C7H7F3O2.3CO.Fe/c8-7(9,10)4-2-1-3-5(11)6(4)12;3*1-2;/h1-3,5-6,11-12H;;;;/t5-,6+;;;;/m1..../s1.
What are the key properties of carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol?
carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 320.00 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 134899787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).