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

C19H21ClFNO — CID 67057952

IUPAC1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO/c1-13(23)16-11-22(10-14-5-3-2-4-6-14)12-17(16)15-7-8-18(20)19(21)9-15/h2-9,13,16-17,23H,10-12H2,1H3
InChIKeyJIWPVBGCDKPLRC-UHFFFAOYSA-N
MW333.83 g/mol
LogP4.08
Rot. Bonds4

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

1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 67057952) has the molecular formula C19H21ClFNO and a molecular weight of 333.83 g/mol. Its IUPAC name is 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
PubChem CID67057952
Molecular FormulaC19H21ClFNO
Molecular Weight333.83 g/mol
Exact Mass333.13
IUPAC Name1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO/c1-13(23)16-11-22(10-14-5-3-2-4-6-14)12-17(16)15-7-8-18(20)19(21)9-15/h2-9,13,16-17,23H,10-12H2,1H3
InChIKeyJIWPVBGCDKPLRC-UHFFFAOYSA-N
XLogP4.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (CID 67057952) is 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is CC(O)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is JIWPVBGCDKPLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO/c1-13(23)16-11-22(10-14-5-3-2-4-6-14)12-17(16)15-7-8-18(20)19(21)9-15/h2-9,13,16-17,23H,10-12H2,1H3.
What are the key properties of 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 333.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 67057952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).