CID 102130139

C22H15F3N2O4 — CID 102130139

IUPAC—
SMILESCN1C(=O)C2(C(C=O)=COC23C(=O)N(C)c2c(C(F)(F)F)cccc23)c2ccccc21
InChIInChI=1S/C22H15F3N2O4/c1-26-16-9-4-3-6-13(16)20(18(26)29)12(10-28)11-31-21(20)14-7-5-8-15(22(23,24)25)17(14)27(2)19(21)30/h3-11H,1-2H3
InChIKeyOXGBUBSXXPVZNC-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.90
Rot. Bonds1

About CID 102130139

CID 102130139 (PubChem CID 102130139) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol.

Molecular Properties

Compound NameCID 102130139
PubChem CID102130139
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name—
SMILESCN1C(=O)C2(C(C=O)=COC23C(=O)N(C)c2c(C(F)(F)F)cccc23)c2ccccc21
InChIInChI=1S/C22H15F3N2O4/c1-26-16-9-4-3-6-13(16)20(18(26)29)12(10-28)11-31-21(20)14-7-5-8-15(22(23,24)25)17(14)27(2)19(21)30/h3-11H,1-2H3
InChIKeyOXGBUBSXXPVZNC-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102130139?
The IUPAC name of CID 102130139 (CID 102130139) is not available.
What is the SMILES notation for CID 102130139?
The canonical SMILES for CID 102130139 is CN1C(=O)C2(C(C=O)=COC23C(=O)N(C)c2c(C(F)(F)F)cccc23)c2ccccc21.
What is the InChIKey of CID 102130139?
The InChIKey is OXGBUBSXXPVZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-26-16-9-4-3-6-13(16)20(18(26)29)12(10-28)11-31-21(20)14-7-5-8-15(22(23,24)25)17(14)27(2)19(21)30/h3-11H,1-2H3.
What are the key properties of CID 102130139?
CID 102130139 has a molecular weight of 428.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102130139 is sourced from PubChem (CID 102130139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).