(4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one

C8H12F3NO2 — CID 67117264

IUPAC(4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESO=C1C[C@H](CCC(F)(F)F)CN1CO
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)2-1-6-3-7(14)12(4-6)5-13/h6,13H,1-5H2/t6-/m0/s1
InChIKeyCMGLSZXQTSYQGT-LURJTMIESA-N
MW211.18 g/mol
LogP1.13
Rot. Bonds3

About (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one

(4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one (PubChem CID 67117264) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
PubChem CID67117264
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESO=C1C[C@H](CCC(F)(F)F)CN1CO
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)2-1-6-3-7(14)12(4-6)5-13/h6,13H,1-5H2/t6-/m0/s1
InChIKeyCMGLSZXQTSYQGT-LURJTMIESA-N
XLogP1.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one (CID 67117264) is (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one is O=C1C[C@H](CCC(F)(F)F)CN1CO.
What is the InChIKey of (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The InChIKey is CMGLSZXQTSYQGT-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)2-1-6-3-7(14)12(4-6)5-13/h6,13H,1-5H2/t6-/m0/s1.
What are the key properties of (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
(4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one has a molecular weight of 211.18 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one is sourced from PubChem (CID 67117264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).