CID 58450373

C12H13F3N2O — CID 58450373

IUPAC—
SMILES[CH]OC(c1ccc(N2CCCC2)nc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-18-11(12(13,14)15)9-4-5-10(16-8-9)17-6-2-3-7-17/h1,4-5,8,11H,2-3,6-7H2
InChIKeyFXJCEXPZRRSCDB-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.97
Rot. Bonds3

About CID 58450373

CID 58450373 (PubChem CID 58450373) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol.

Molecular Properties

Compound NameCID 58450373
PubChem CID58450373
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name—
SMILES[CH]OC(c1ccc(N2CCCC2)nc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-18-11(12(13,14)15)9-4-5-10(16-8-9)17-6-2-3-7-17/h1,4-5,8,11H,2-3,6-7H2
InChIKeyFXJCEXPZRRSCDB-UHFFFAOYSA-N
XLogP2.97
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58450373?
The IUPAC name of CID 58450373 (CID 58450373) is not available.
What is the SMILES notation for CID 58450373?
The canonical SMILES for CID 58450373 is [CH]OC(c1ccc(N2CCCC2)nc1)C(F)(F)F.
What is the InChIKey of CID 58450373?
The InChIKey is FXJCEXPZRRSCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-18-11(12(13,14)15)9-4-5-10(16-8-9)17-6-2-3-7-17/h1,4-5,8,11H,2-3,6-7H2.
What are the key properties of CID 58450373?
CID 58450373 has a molecular weight of 258.24 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58450373 is sourced from PubChem (CID 58450373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).