2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol

C19H21ClFNO — CID 67057911

IUPAC2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESOCC[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO/c20-17-7-6-15(10-18(17)21)16-12-22-13-19(16,8-9-23)11-14-4-2-1-3-5-14/h1-7,10,16,22-23H,8-9,11-13H2/t16-,19+/m0/s1
InChIKeyNVCKSZPYPLGGSR-QFBILLFUSA-N
MW333.83 g/mol
LogP3.78
Rot. Bonds5

About 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol

2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 67057911) has the molecular formula C19H21ClFNO and a molecular weight of 333.83 g/mol. Its IUPAC name is 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
PubChem CID67057911
Molecular FormulaC19H21ClFNO
Molecular Weight333.83 g/mol
Exact Mass333.13
IUPAC Name2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESOCC[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO/c20-17-7-6-15(10-18(17)21)16-12-22-13-19(16,8-9-23)11-14-4-2-1-3-5-14/h1-7,10,16,22-23H,8-9,11-13H2/t16-,19+/m0/s1
InChIKeyNVCKSZPYPLGGSR-QFBILLFUSA-N
XLogP3.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,5S,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 24825720
[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 45379827
[4-(4-Chloro-phenyl)-piperidin-3-yl]-methanol
CID 44337772
DS-7250
CID 18464794
[(2S*,4R*,5R*)-4-{[(4-chloro-3-fluorobenzyl)amino]methyl}-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinyl]methanol
CID 45224197
rac-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]methanol hydrochloride
CID 46736993
[4-(4-Chlorobenzyl)-4-piperidinyl]methanol hydrochloride
CID 56749631
2-[3-(4-Fluoro-phenyl)-pyrrolidin-3-yl]-ethanol
CID 18464542
2-[3-(3-Chloro-4-fluorophenyl)piperidin-3-yl]ethanol
CID 46244838
2-[3-(2-Fluoro-phenyl)-pyrrolidin-3-yl]-ethanol
CID 53867603
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410956
[(1S)-2-(aminomethyl)-2-(4-chloro-3-fluorophenyl)cyclopropyl]methanol
CID 57871326

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (CID 67057911) is 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is OCC[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is NVCKSZPYPLGGSR-QFBILLFUSA-N. The full InChI is InChI=1S/C19H21ClFNO/c20-17-7-6-15(10-18(17)21)16-12-22-13-19(16,8-9-23)11-14-4-2-1-3-5-14/h1-7,10,16,22-23H,8-9,11-13H2/t16-,19+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 333.83 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 67057911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).