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

C9H16F3NO2 — CID 129189864

IUPAC(2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
SMILESOC[C@H]1[C@H](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/t7-,8+/m0/s1
InChIKeyQYBXZDPFSSORDC-JGVFFNPUSA-N
MW227.23 g/mol
LogP0.76
Rot. Bonds4

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

(2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol (PubChem CID 129189864) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
PubChem CID129189864
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name(2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
SMILESOC[C@H]1[C@H](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/t7-,8+/m0/s1
InChIKeyQYBXZDPFSSORDC-JGVFFNPUSA-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 (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The IUPAC name of (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol (CID 129189864) is (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol is OC[C@H]1[C@H](O)CCN1CCCC(F)(F)F.
What is the InChIKey of (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
The InChIKey is QYBXZDPFSSORDC-JGVFFNPUSA-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/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol?
(2S,3R)-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 (2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol is sourced from PubChem (CID 129189864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).