4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one

C6H8F3NO2 — CID 139667701

IUPAC4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)10-2-4(3-11)1-5(10)12/h4,11H,1-3H2
InChIKeyDVZPTWXUWLFCQS-UHFFFAOYSA-N
MW183.13 g/mol
LogP0.35
Rot. Bonds1

About 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one

4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 139667701) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one
PubChem CID139667701
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)10-2-4(3-11)1-5(10)12/h4,11H,1-3H2
InChIKeyDVZPTWXUWLFCQS-UHFFFAOYSA-N
XLogP0.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one (CID 139667701) is 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one is O=C1CC(CO)CN1C(F)(F)F.
What is the InChIKey of 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is DVZPTWXUWLFCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)10-2-4(3-11)1-5(10)12/h4,11H,1-3H2.
What are the key properties of 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 183.13 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 139667701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).