CID 121407418

C13H6F9KNO2 — CID 121407418

IUPAC—
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F.[K]
InChIInChI=1S/C13H6F9NO2.K/c1-2-25-11(24)4(3-23)5-6(12(17,18)19)9(15)7(13(20,21)22)10(16)8(5)14;/h4H,2H2,1H3;
InChIKeyIJWKASPTWOUPND-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.93
Rot. Bonds3

About CID 121407418

CID 121407418 (PubChem CID 121407418) has the molecular formula C13H6F9KNO2 and a molecular weight of 418.28 g/mol.

Molecular Properties

Compound NameCID 121407418
PubChem CID121407418
Molecular FormulaC13H6F9KNO2
Molecular Weight418.28 g/mol
Exact Mass417.99
IUPAC Name—
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F.[K]
InChIInChI=1S/C13H6F9NO2.K/c1-2-25-11(24)4(3-23)5-6(12(17,18)19)9(15)7(13(20,21)22)10(16)8(5)14;/h4H,2H2,1H3;
InChIKeyIJWKASPTWOUPND-UHFFFAOYSA-N
XLogP3.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 121407418?
The IUPAC name of CID 121407418 (CID 121407418) is not available.
What is the SMILES notation for CID 121407418?
The canonical SMILES for CID 121407418 is CCOC(=O)C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F.[K].
What is the InChIKey of CID 121407418?
The InChIKey is IJWKASPTWOUPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F9NO2.K/c1-2-25-11(24)4(3-23)5-6(12(17,18)19)9(15)7(13(20,21)22)10(16)8(5)14;/h4H,2H2,1H3;.
What are the key properties of CID 121407418?
CID 121407418 has a molecular weight of 418.28 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 121407418 is sourced from PubChem (CID 121407418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).