2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol

C19H21ClFNO — CID 67057916

IUPAC2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESOCCC1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO/c20-18-7-6-15(10-19(18)21)17-13-22(12-16(17)8-9-23)11-14-4-2-1-3-5-14/h1-7,10,16-17,23H,8-9,11-13H2/t16?,17-/m1/s1
InChIKeyWQLONOGPJSPQKC-ZYMOGRSISA-N
MW333.83 g/mol
LogP4.08
Rot. Bonds5

About 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol

2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 67057916) has the molecular formula C19H21ClFNO and a molecular weight of 333.83 g/mol. Its IUPAC name is 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
PubChem CID67057916
Molecular FormulaC19H21ClFNO
Molecular Weight333.83 g/mol
Exact Mass333.13
IUPAC Name2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESOCCC1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO/c20-18-7-6-15(10-19(18)21)17-13-22(12-16(17)8-9-23)11-14-4-2-1-3-5-14/h1-7,10,16-17,23H,8-9,11-13H2/t16?,17-/m1/s1
InChIKeyWQLONOGPJSPQKC-ZYMOGRSISA-N
XLogP4.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (CID 67057916) is 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is OCCC1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is WQLONOGPJSPQKC-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H21ClFNO/c20-18-7-6-15(10-19(18)21)17-13-22(12-16(17)8-9-23)11-14-4-2-1-3-5-14/h1-7,10,16-17,23H,8-9,11-13H2/t16?,17-/m1/s1.
What are the key properties of 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 333.83 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 67057916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).