2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol

C9H12F3NO — CID 86768430

IUPAC2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol
SMILESC#CCN1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-2-5-13-6-3-4-7(13)8(14)9(10,11)12/h1,7-8,14H,3-6H2
InChIKeyIHJCHYBXJLDGGH-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.01
Rot. Bonds2

About 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol

2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol (PubChem CID 86768430) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol
PubChem CID86768430
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol
SMILESC#CCN1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-2-5-13-6-3-4-7(13)8(14)9(10,11)12/h1,7-8,14H,3-6H2
InChIKeyIHJCHYBXJLDGGH-UHFFFAOYSA-N
XLogP1.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(Prop-2-yn-1-yl)pyrrolidin-2-yl]methanol
CID 18616423
[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methanol
CID 64104040
[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methanol
CID 121597861
[(2R)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methanol
CID 10954178
[(2S)-1-prop-2-ynylpyrrolidin-2-yl]methanol
CID 52177794
[1-(2,2-Difluoroethyl)pyrrolidin-2-yl]methanol
CID 62013740
(1S)-2,2,2-trifluoro-1-[(2S)-1-methylpyrrolidin-2-yl]ethanol
CID 102380962
(1R)-2,2,2-trifluoro-1-[(2S)-1-methylpyrrolidin-2-yl]ethanol
CID 102405621
2-(Hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
CID 123908393
(2S,3R)-2-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
CID 129189864
1-[(2R)-4,4-difluoro-1-heptan-4-ylpyrrolidin-2-yl]ethanol
CID 129190742
(4,4-Difluoro-1-propan-2-ylpyrrolidin-2-yl)methanol
CID 130716270

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol (CID 86768430) is 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol is C#CCN1CCCC1C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol?
The InChIKey is IHJCHYBXJLDGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-2-5-13-6-3-4-7(13)8(14)9(10,11)12/h1,7-8,14H,3-6H2.
What are the key properties of 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol?
2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol has a molecular weight of 207.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-prop-2-ynylpyrrolidin-2-yl)ethanol is sourced from PubChem (CID 86768430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).