CID 90056333

C21H19F3N2O3 — CID 90056333

IUPAC—
SMILESCC1(C)Oc2ccc(-c3c(F)ccc(F)c3F)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H19F3N2O3/c1-19(2)20(8-27-9-20)21(10-28-18(25)26-21)12-7-11(3-6-15(12)29-19)16-13(22)4-5-14(23)17(16)24/h3-7H,8-10H2,1-2H3,(H2,25,26)
InChIKeyMDDVTIQXTKOMRK-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.50
Rot. Bonds1

About CID 90056333

CID 90056333 (PubChem CID 90056333) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol.

Molecular Properties

Compound NameCID 90056333
PubChem CID90056333
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name—
SMILESCC1(C)Oc2ccc(-c3c(F)ccc(F)c3F)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H19F3N2O3/c1-19(2)20(8-27-9-20)21(10-28-18(25)26-21)12-7-11(3-6-15(12)29-19)16-13(22)4-5-14(23)17(16)24/h3-7H,8-10H2,1-2H3,(H2,25,26)
InChIKeyMDDVTIQXTKOMRK-UHFFFAOYSA-N
XLogP3.50
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90056333?
The IUPAC name of CID 90056333 (CID 90056333) is not available.
What is the SMILES notation for CID 90056333?
The canonical SMILES for CID 90056333 is CC1(C)Oc2ccc(-c3c(F)ccc(F)c3F)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 90056333?
The InChIKey is MDDVTIQXTKOMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-19(2)20(8-27-9-20)21(10-28-18(25)26-21)12-7-11(3-6-15(12)29-19)16-13(22)4-5-14(23)17(16)24/h3-7H,8-10H2,1-2H3,(H2,25,26).
What are the key properties of CID 90056333?
CID 90056333 has a molecular weight of 404.39 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056333 is sourced from PubChem (CID 90056333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).