carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron

C12H11F3FeO5 — CID 134899788

IUPACcarbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
SMILESCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H11F3O2.3CO.Fe/c1-13-7-5-3-4-6(8(7)14-2)9(10,11)12;3*1-2;/h3-5,7-8H,1-2H3;;;;/t7-,8+;;;;/m1..../s1
InChIKeyVUHUDXXPLZLYIA-FPVLLIHKSA-N
MW348.05 g/mol
LogP1.96
Rot. Bonds2

About carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron

carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron (PubChem CID 134899788) has the molecular formula C12H11F3FeO5 and a molecular weight of 348.05 g/mol. Its IUPAC name is carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron.

Molecular Properties

Compound Namecarbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
PubChem CID134899788
Molecular FormulaC12H11F3FeO5
Molecular Weight348.05 g/mol
Exact Mass347.99
IUPAC Namecarbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
SMILESCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H11F3O2.3CO.Fe/c1-13-7-5-3-4-6(8(7)14-2)9(10,11)12;3*1-2;/h3-5,7-8H,1-2H3;;;;/t7-,8+;;;;/m1..../s1
InChIKeyVUHUDXXPLZLYIA-FPVLLIHKSA-N
XLogP1.96
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.05
LogP ≤ 51.96
H-Bond Donors ≤ 50
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;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
The IUPAC name of carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron (CID 134899788) is carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron.
What is the SMILES notation for carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
The canonical SMILES for carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron is CO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
The InChIKey is VUHUDXXPLZLYIA-FPVLLIHKSA-N. The full InChI is InChI=1S/C9H11F3O2.3CO.Fe/c1-13-7-5-3-4-6(8(7)14-2)9(10,11)12;3*1-2;/h3-5,7-8H,1-2H3;;;;/t7-,8+;;;;/m1..../s1.
What are the key properties of carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron has a molecular weight of 348.05 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron is sourced from PubChem (CID 134899788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).