CID 56970833

C20H15F3FeO+2 — CID 56970833

IUPAC—
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H10F3O.C5H5.Fe/c16-15(17,18)13-8-5-11(6-9-13)7-10-14(19)12-3-1-2-4-12;1-2-4-5-3-1;/h1-10H;1-5H;/q;;+2/b10-7+;;
InChIKeyVSYOVUVPUHFRJD-WRQJSNHTSA-N
MW384.18 g/mol
LogP4.71
Rot. Bonds3

About CID 56970833

CID 56970833 (PubChem CID 56970833) has the molecular formula C20H15F3FeO+2 and a molecular weight of 384.18 g/mol.

Molecular Properties

Compound NameCID 56970833
PubChem CID56970833
Molecular FormulaC20H15F3FeO+2
Molecular Weight384.18 g/mol
Exact Mass384.04
IUPAC Name—
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H10F3O.C5H5.Fe/c16-15(17,18)13-8-5-11(6-9-13)7-10-14(19)12-3-1-2-4-12;1-2-4-5-3-1;/h1-10H;1-5H;/q;;+2/b10-7+;;
InChIKeyVSYOVUVPUHFRJD-WRQJSNHTSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56970833?
The IUPAC name of CID 56970833 (CID 56970833) is not available.
What is the SMILES notation for CID 56970833?
The canonical SMILES for CID 56970833 is O=C(/C=C/c1ccc(C(F)(F)F)cc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 56970833?
The InChIKey is VSYOVUVPUHFRJD-WRQJSNHTSA-N. The full InChI is InChI=1S/C15H10F3O.C5H5.Fe/c16-15(17,18)13-8-5-11(6-9-13)7-10-14(19)12-3-1-2-4-12;1-2-4-5-3-1;/h1-10H;1-5H;/q;;+2/b10-7+;;.
What are the key properties of CID 56970833?
CID 56970833 has a molecular weight of 384.18 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56970833 is sourced from PubChem (CID 56970833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).