[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol

C22H24F6NO+ — CID 162537100

IUPAC[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(CCc1ccccc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6NO/c23-21(24,25)18-11-17(12-19(13-18)22(26,27)28)14-29(9-4-7-20(29)15-30)10-8-16-5-2-1-3-6-16/h1-3,5-6,11-13,20,30H,4,7-10,14-15H2/q+1/t20-,29?/m0/s1
InChIKeyJZDJMYRYMBNBQF-OORIHMLWSA-N
MW432.43 g/mol
LogP5.44
Rot. Bonds6

About [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol

[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol (PubChem CID 162537100) has the molecular formula C22H24F6NO+ and a molecular weight of 432.43 g/mol. Its IUPAC name is [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol
PubChem CID162537100
Molecular FormulaC22H24F6NO+
Molecular Weight432.43 g/mol
Exact Mass432.18
IUPAC Name[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(CCc1ccccc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6NO/c23-21(24,25)18-11-17(12-19(13-18)22(26,27)28)14-29(9-4-7-20(29)15-30)10-8-16-5-2-1-3-6-16/h1-3,5-6,11-13,20,30H,4,7-10,14-15H2/q+1/t20-,29?/m0/s1
InChIKeyJZDJMYRYMBNBQF-OORIHMLWSA-N
XLogP5.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.44
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol
CID 162537116
[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
CID 162537106
[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
CID 162537096
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
CID 54190272
CID 54190272
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
CID 57100784
N-cyclopropyl-N-[1-(2-phenylethyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 4689561
(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium
CID 58772950
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxymethanamine
CID 113341793
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 102126954

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol (CID 162537100) is [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol is OC[C@@H]1CCC[N+]1(CCc1ccccc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol?
The InChIKey is JZDJMYRYMBNBQF-OORIHMLWSA-N. The full InChI is InChI=1S/C22H24F6NO/c23-21(24,25)18-11-17(12-19(13-18)22(26,27)28)14-29(9-4-7-20(29)15-30)10-8-16-5-2-1-3-6-16/h1-3,5-6,11-13,20,30H,4,7-10,14-15H2/q+1/t20-,29?/m0/s1.
What are the key properties of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol?
[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol has a molecular weight of 432.43 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 162537100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).