1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol

C13H18F2N2O — CID 57208679

IUPAC1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
SMILESCN[C@H](CN1CCC(O)C1)c1ccc(F)cc1F
InChIInChI=1S/C13H18F2N2O/c1-16-13(8-17-5-4-10(18)7-17)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10?,13-/m1/s1
InChIKeyKQDZLZOJQFRMFI-JLOHTSLTSA-N
MW256.30 g/mol
LogP1.29
Rot. Bonds4

About 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol

1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol (PubChem CID 57208679) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
PubChem CID57208679
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
SMILESCN[C@H](CN1CCC(O)C1)c1ccc(F)cc1F
InChIInChI=1S/C13H18F2N2O/c1-16-13(8-17-5-4-10(18)7-17)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10?,13-/m1/s1
InChIKeyKQDZLZOJQFRMFI-JLOHTSLTSA-N
XLogP1.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol (CID 57208679) is 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol is CN[C@H](CN1CCC(O)C1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The InChIKey is KQDZLZOJQFRMFI-JLOHTSLTSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-16-13(8-17-5-4-10(18)7-17)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3/t10?,13-/m1/s1.
What are the key properties of 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol has a molecular weight of 256.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,4-difluorophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 57208679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).