(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine

C16H21F2NO — CID 70966130

IUPAC(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine
SMILESC[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO/c1-11-9-19(13-4-6-20-7-5-13)10-15(11)14-3-2-12(17)8-16(14)18/h2-3,8,11,13,15H,4-7,9-10H2,1H3/t11-,15-/m1/s1
InChIKeyHRFBHODXGWOAJF-IAQYHMDHSA-N
MW281.35 g/mol
LogP3.18
Rot. Bonds2

About (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine

(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine (PubChem CID 70966130) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine
PubChem CID70966130
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine
SMILESC[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO/c1-11-9-19(13-4-6-20-7-5-13)10-15(11)14-3-2-12(17)8-16(14)18/h2-3,8,11,13,15H,4-7,9-10H2,1H3/t11-,15-/m1/s1
InChIKeyHRFBHODXGWOAJF-IAQYHMDHSA-N
XLogP3.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine?
The IUPAC name of (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine (CID 70966130) is (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine.
What is the SMILES notation for (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine?
The canonical SMILES for (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine is C[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine?
The InChIKey is HRFBHODXGWOAJF-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-11-9-19(13-4-6-20-7-5-13)10-15(11)14-3-2-12(17)8-16(14)18/h2-3,8,11,13,15H,4-7,9-10H2,1H3/t11-,15-/m1/s1.
What are the key properties of (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine?
(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine has a molecular weight of 281.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine is sourced from PubChem (CID 70966130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).