(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol

C20H21FNO+ — CID 7371469

IUPAC(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
SMILESO[C@@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C20H20FNO/c21-19-11-6-10-18(16-19)20(23,17-8-2-1-3-9-17)12-7-15-22-13-4-5-14-22/h1-3,6,8-11,16,23H,4-5,13-15H2/p+1/t20-/m0/s1
InChIKeyDQFQFRBUYJPXKR-FQEVSTJZSA-O
MW310.39 g/mol
LogP1.74
Rot. Bonds3

About (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol

(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol (PubChem CID 7371469) has the molecular formula C20H21FNO+ and a molecular weight of 310.39 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
PubChem CID7371469
Molecular FormulaC20H21FNO+
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
SMILESO[C@@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C20H20FNO/c21-19-11-6-10-18(16-19)20(23,17-8-2-1-3-9-17)12-7-15-22-13-4-5-14-22/h1-3,6,8-11,16,23H,4-5,13-15H2/p+1/t20-/m0/s1
InChIKeyDQFQFRBUYJPXKR-FQEVSTJZSA-O
XLogP1.74
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
CID 44657108
4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 44659605
1,1-diphenylpent-2-yn-1-ol
CID 155311786
1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
CID 44658814
1-(3-phenylprop-2-ynyl)piperidin-1-ium
CID 1384823
2-methyl-5-piperidin-1-ium-1-ylpent-3-yn-2-ol
CID 7432218
2-(3-fluorophenyl)-2-methylpropane-1,3-diol
CID 79450508
2-amino-1,1-bis(3-fluorophenyl)ethanol
CID 71663464
4-(diethylamino)-4-methyl-1,1-diphenylpent-2-yn-1-ol
CID 2835423
(2R,3R)-1-(dimethylamino)-3-(3-fluorophenyl)-2-methylpentan-3-ol
CID 59958915

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol?
The IUPAC name of (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol (CID 7371469) is (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol is O[C@@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccc(F)c1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol?
The InChIKey is DQFQFRBUYJPXKR-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H20FNO/c21-19-11-6-10-18(16-19)20(23,17-8-2-1-3-9-17)12-7-15-22-13-4-5-14-22/h1-3,6,8-11,16,23H,4-5,13-15H2/p+1/t20-/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol?
(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol has a molecular weight of 310.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol is sourced from PubChem (CID 7371469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).