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

C14H15F3FeO5 — CID 134899789

IUPACcarbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
SMILESCCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H15F3O2.3CO.Fe/c1-3-15-9-7-5-6-8(11(12,13)14)10(9)16-4-2;3*1-2;/h5-7,9-10H,3-4H2,1-2H3;;;;/t9-,10+;;;;/m1..../s1
InChIKeyGFNKCLQKONZKMZ-OOFBUDRMSA-N
MW376.11 g/mol
LogP2.74
Rot. Bonds4

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

carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron (PubChem CID 134899789) has the molecular formula C14H15F3FeO5 and a molecular weight of 376.11 g/mol. Its IUPAC name is carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron.

Molecular Properties

Compound Namecarbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
PubChem CID134899789
Molecular FormulaC14H15F3FeO5
Molecular Weight376.11 g/mol
Exact Mass376.02
IUPAC Namecarbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
SMILESCCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H15F3O2.3CO.Fe/c1-3-15-9-7-5-6-8(11(12,13)14)10(9)16-4-2;3*1-2;/h5-7,9-10H,3-4H2,1-2H3;;;;/t9-,10+;;;;/m1..../s1
InChIKeyGFNKCLQKONZKMZ-OOFBUDRMSA-N
XLogP2.74
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.11
LogP ≤ 52.74
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-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
The IUPAC name of carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron (CID 134899789) is carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron.
What is the SMILES notation for carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
The canonical SMILES for carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron is CCO[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
The InChIKey is GFNKCLQKONZKMZ-OOFBUDRMSA-N. The full InChI is InChI=1S/C11H15F3O2.3CO.Fe/c1-3-15-9-7-5-6-8(11(12,13)14)10(9)16-4-2;3*1-2;/h5-7,9-10H,3-4H2,1-2H3;;;;/t9-,10+;;;;/m1..../s1.
What are the key properties of carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron?
carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron has a molecular weight of 376.11 g/mol, XLogP of 2.74, 4 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-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron is sourced from PubChem (CID 134899789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).