CID 172862380

C6H7F6LiNO2 — CID 172862380

IUPAC—
SMILESFC(F)F.FC(F)F.O=C1CCC(=O)N1.[Li]
InChIInChI=1S/C4H5NO2.2CHF3.Li/c6-3-1-2-4(7)5-3;2*2-1(3)4;/h1-2H2,(H,5,6,7);2*1H;
InChIKeyZNJRWJSLGMRLAZ-UHFFFAOYSA-N
MW246.06 g/mol
LogP1.40
Rot. Bonds

About CID 172862380

CID 172862380 (PubChem CID 172862380) has the molecular formula C6H7F6LiNO2 and a molecular weight of 246.06 g/mol.

Molecular Properties

Compound NameCID 172862380
PubChem CID172862380
Molecular FormulaC6H7F6LiNO2
Molecular Weight246.06 g/mol
Exact Mass246.05
IUPAC Name—
SMILESFC(F)F.FC(F)F.O=C1CCC(=O)N1.[Li]
InChIInChI=1S/C4H5NO2.2CHF3.Li/c6-3-1-2-4(7)5-3;2*2-1(3)4;/h1-2H2,(H,5,6,7);2*1H;
InChIKeyZNJRWJSLGMRLAZ-UHFFFAOYSA-N
XLogP1.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172862380?
The IUPAC name of CID 172862380 (CID 172862380) is not available.
What is the SMILES notation for CID 172862380?
The canonical SMILES for CID 172862380 is FC(F)F.FC(F)F.O=C1CCC(=O)N1.[Li].
What is the InChIKey of CID 172862380?
The InChIKey is ZNJRWJSLGMRLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.2CHF3.Li/c6-3-1-2-4(7)5-3;2*2-1(3)4;/h1-2H2,(H,5,6,7);2*1H;.
What are the key properties of CID 172862380?
CID 172862380 has a molecular weight of 246.06 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172862380 is sourced from PubChem (CID 172862380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).