(3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium

C17H14F3NO — CID 102494377

IUPAC(3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
SMILES[O-][N+]1=C(c2ccccc2)C[C@](c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)16(14-9-5-2-6-10-14)11-15(21(22)12-16)13-7-3-1-4-8-13/h1-10H,11-12H2/t16-/m0/s1
InChIKeyURYBQGPVGQVZAA-INIZCTEOSA-N
MW305.30 g/mol
LogP3.89
Rot. Bonds2

About (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium

(3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium (PubChem CID 102494377) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name(3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
PubChem CID102494377
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name(3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
SMILES[O-][N+]1=C(c2ccccc2)C[C@](c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)16(14-9-5-2-6-10-14)11-15(21(22)12-16)13-7-3-1-4-8-13/h1-10H,11-12H2/t16-/m0/s1
InChIKeyURYBQGPVGQVZAA-INIZCTEOSA-N
XLogP3.89
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
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 (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The IUPAC name of (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium (CID 102494377) is (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The canonical SMILES for (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium is [O-][N+]1=C(c2ccccc2)C[C@](c2ccccc2)(C(F)(F)F)C1.
What is the InChIKey of (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The InChIKey is URYBQGPVGQVZAA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3NO/c18-17(19,20)16(14-9-5-2-6-10-14)11-15(21(22)12-16)13-7-3-1-4-8-13/h1-10H,11-12H2/t16-/m0/s1.
What are the key properties of (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
(3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium has a molecular weight of 305.30 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-oxido-3,5-diphenyl-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 102494377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).