(2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol

C12H20F3NO2 — CID 99848981

IUPAC(2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCC[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-2-3-5-9(17)8-16-7-4-6-10(16)11(18)12(13,14)15/h2,9-11,17-18H,1,3-8H2/t9-,10+,11+/m0/s1
InChIKeyGUPZGKPEHQJPOC-HBNTYKKESA-N
MW267.29 g/mol
LogP1.70
Rot. Bonds6

About (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol

(2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol (PubChem CID 99848981) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol
PubChem CID99848981
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name(2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCC[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-2-3-5-9(17)8-16-7-4-6-10(16)11(18)12(13,14)15/h2,9-11,17-18H,1,3-8H2/t9-,10+,11+/m0/s1
InChIKeyGUPZGKPEHQJPOC-HBNTYKKESA-N
XLogP1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 124033786
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CID 129189896
1-[2-(2,2,2-Trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]hex-5-en-2-ol
CID 86779242
(2S)-1-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol
CID 129381206
(2S)-1-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol
CID 129445965
(2S)-1-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol
CID 129445966
[(2S)-1-but-3-enylpyrrolidin-2-yl]methanol
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CID 75244800
(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-ol
CID 168910900
(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-ol
CID 170089631
1-[(2S)-1-methylpyrrolidin-2-yl]pent-4-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol (CID 99848981) is (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol is C=CCC[C@H](O)CN1CCC[C@@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol?
The InChIKey is GUPZGKPEHQJPOC-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-3-5-9(17)8-16-7-4-6-10(16)11(18)12(13,14)15/h2,9-11,17-18H,1,3-8H2/t9-,10+,11+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol?
(2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol has a molecular weight of 267.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]hex-5-en-2-ol is sourced from PubChem (CID 99848981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).