(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine

C19H21F2N — CID 123467525

IUPAC(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine
SMILESCC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N/c1-2-15-12-22(11-14-6-4-3-5-7-14)13-17(15)16-8-9-18(20)19(21)10-16/h3-10,15,17H,2,11-13H2,1H3/t15-,17-/m1/s1
InChIKeyBGWPLTAXYSEUIJ-NVXWUHKLSA-N
MW301.38 g/mol
LogP4.59
Rot. Bonds4

About (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine

(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine (PubChem CID 123467525) has the molecular formula C19H21F2N and a molecular weight of 301.38 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine
PubChem CID123467525
Molecular FormulaC19H21F2N
Molecular Weight301.38 g/mol
Exact Mass301.16
IUPAC Name(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine
SMILESCC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N/c1-2-15-12-22(11-14-6-4-3-5-7-14)13-17(15)16-8-9-18(20)19(21)10-16/h3-10,15,17H,2,11-13H2,1H3/t15-,17-/m1/s1
InChIKeyBGWPLTAXYSEUIJ-NVXWUHKLSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine?
The IUPAC name of (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine (CID 123467525) is (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine.
What is the SMILES notation for (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine?
The canonical SMILES for (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine is CC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine?
The InChIKey is BGWPLTAXYSEUIJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H21F2N/c1-2-15-12-22(11-14-6-4-3-5-7-14)13-17(15)16-8-9-18(20)19(21)10-16/h3-10,15,17H,2,11-13H2,1H3/t15-,17-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine?
(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine has a molecular weight of 301.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine is sourced from PubChem (CID 123467525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).