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

C19H21ClFNO — CID 66999546

IUPAC(1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESC[C@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(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/t13-,16+,17+/m0/s1
InChIKeyJIWPVBGCDKPLRC-IAOVAPTHSA-N
MW333.83 g/mol
LogP4.08
Rot. Bonds4

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

(1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 66999546) has the molecular formula C19H21ClFNO and a molecular weight of 333.83 g/mol. Its IUPAC name is (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
PubChem CID66999546
Molecular FormulaC19H21ClFNO
Molecular Weight333.83 g/mol
Exact Mass333.13
IUPAC Name(1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESC[C@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(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/t13-,16+,17+/m0/s1
InChIKeyJIWPVBGCDKPLRC-IAOVAPTHSA-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 (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol (CID 66999546) is (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is C[C@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is JIWPVBGCDKPLRC-IAOVAPTHSA-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/t13-,16+,17+/m0/s1.
What are the key properties of (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol?
(1S)-1-[(3R,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, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 66999546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).