2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol

C9H16F3NO2 — CID 123908393

IUPAC2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
SMILESOCC1C(O)CCN1CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-13-5-2-8(15)7(13)6-14/h7-8,14-15H,1-6H2
InChIKeyQYBXZDPFSSORDC-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.76
Rot. Bonds4

About 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol

2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol (PubChem CID 123908393) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
PubChem CID123908393
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
SMILESOCC1C(O)CCN1CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-13-5-2-8(15)7(13)6-14/h7-8,14-15H,1-6H2
InChIKeyQYBXZDPFSSORDC-UHFFFAOYSA-N
XLogP0.76
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The IUPAC name of 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol (CID 123908393) is 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol is OCC1C(O)CCN1CCCC(F)(F)F.
What is the InChIKey of 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The InChIKey is QYBXZDPFSSORDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c10-9(11,12)3-1-4-13-5-2-8(15)7(13)6-14/h7-8,14-15H,1-6H2.
What are the key properties of 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol has a molecular weight of 227.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol is sourced from PubChem (CID 123908393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).