[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol

C20H23F3NO+ — CID 162537106

IUPAC[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3NO/c21-20(22,23)18-10-8-17(9-11-18)14-24(12-4-7-19(24)15-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2/q+1/t19-,24?/m0/s1
InChIKeyMYXSLBQJCXBXRS-XGLRFROISA-N
MW350.40 g/mol
LogP4.38
Rot. Bonds5

About [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol

[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol (PubChem CID 162537106) has the molecular formula C20H23F3NO+ and a molecular weight of 350.40 g/mol. Its IUPAC name is [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
PubChem CID162537106
Molecular FormulaC20H23F3NO+
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Name[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3NO/c21-20(22,23)18-10-8-17(9-11-18)14-24(12-4-7-19(24)15-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2/q+1/t19-,24?/m0/s1
InChIKeyMYXSLBQJCXBXRS-XGLRFROISA-N
XLogP4.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
CID 162537096
[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol
CID 162537100
[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol
CID 162537116
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 62607269
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
N-(2-phenylethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexanecarboxamide
CID 42698365
[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 42544665
[1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol
CID 5051377
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol (CID 162537106) is [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol is OC[C@@H]1CCC[N+]1(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
The InChIKey is MYXSLBQJCXBXRS-XGLRFROISA-N. The full InChI is InChI=1S/C20H23F3NO/c21-20(22,23)18-10-8-17(9-11-18)14-24(12-4-7-19(24)15-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2/q+1/t19-,24?/m0/s1.
What are the key properties of [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol has a molecular weight of 350.40 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 162537106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).