2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide

C27H31FINO — CID 3061828

IUPAC2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide
SMILESC[N+]1(Cc2ccccc2F)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C27H31FNO.HI/c1-29(21-24-15-8-9-16-25(24)28)18-10-17-26(29)27(30,19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23;/h2-9,11-16,26,30H,10,17-21H2,1H3;1H/q+1;/p-1
InChIKeyFXPQYAUSYPDYSF-UHFFFAOYSA-M
MW531.45 g/mol
LogP2.16
Rot. Bonds7

About 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide

2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide (PubChem CID 3061828) has the molecular formula C27H31FINO and a molecular weight of 531.45 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide
PubChem CID3061828
Molecular FormulaC27H31FINO
Molecular Weight531.45 g/mol
Exact Mass531.14
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide
SMILESC[N+]1(Cc2ccccc2F)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C27H31FNO.HI/c1-29(21-24-15-8-9-16-25(24)28)18-10-17-26(29)27(30,19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23;/h2-9,11-16,26,30H,10,17-21H2,1H3;1H/q+1;/p-1
InChIKeyFXPQYAUSYPDYSF-UHFFFAOYSA-M
XLogP2.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)-3-phenylpropan-2-ol iodide
CID 11179318
2-benzyl-1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]-3-phenylpropan-2-ol iodide
CID 160641765
1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide
CID 69312339
bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium
CID 62705237
2-(azepan-2-yl)-1-(2-fluorophenyl)propan-2-ol
CID 114832814
[(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide
CID 24894555
1-(2-fluorophenyl)-2-piperidin-4-ylpropan-2-ol
CID 105499385
2-(2-hydroxy-1,3-diphenylpropan-2-yl)cyclopentan-1-one
CID 138965375
1-(2-fluorophenyl)-2-methyl-3-(2-methylphenyl)propan-2-ol
CID 114832697
1-(cyclobutylmethyl)-2-fluorobenzene
CID 89050192
2-(oxan-4-yl)-1-phenylbutan-2-ol
CID 79008382
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide (CID 3061828) is 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide is C[N+]1(Cc2ccccc2F)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-].
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
The InChIKey is FXPQYAUSYPDYSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31FNO.HI/c1-29(21-24-15-8-9-16-25(24)28)18-10-17-26(29)27(30,19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23;/h2-9,11-16,26,30H,10,17-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide has a molecular weight of 531.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide is sourced from PubChem (CID 3061828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).