CID 58450340

C10H12F3N2O+ — CID 58450340

IUPAC—
SMILES[CH]OC(c1c[n+](CC2CC2)c[nH]1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-16-9(10(11,12)13)8-5-15(6-14-8)4-7-2-3-7/h1,5-7,9H,2-4H2/p+1
InChIKeyFFRBLDAUCGWKQV-UHFFFAOYSA-O
MW233.21 g/mol
LogP2.00
Rot. Bonds4

About CID 58450340

CID 58450340 (PubChem CID 58450340) has the molecular formula C10H12F3N2O+ and a molecular weight of 233.21 g/mol.

Molecular Properties

Compound NameCID 58450340
PubChem CID58450340
Molecular FormulaC10H12F3N2O+
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Name—
SMILES[CH]OC(c1c[n+](CC2CC2)c[nH]1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-16-9(10(11,12)13)8-5-15(6-14-8)4-7-2-3-7/h1,5-7,9H,2-4H2/p+1
InChIKeyFFRBLDAUCGWKQV-UHFFFAOYSA-O
XLogP2.00
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58450340?
The IUPAC name of CID 58450340 (CID 58450340) is not available.
What is the SMILES notation for CID 58450340?
The canonical SMILES for CID 58450340 is [CH]OC(c1c[n+](CC2CC2)c[nH]1)C(F)(F)F.
What is the InChIKey of CID 58450340?
The InChIKey is FFRBLDAUCGWKQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11F3N2O/c1-16-9(10(11,12)13)8-5-15(6-14-8)4-7-2-3-7/h1,5-7,9H,2-4H2/p+1.
What are the key properties of CID 58450340?
CID 58450340 has a molecular weight of 233.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58450340 is sourced from PubChem (CID 58450340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).