(1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol

C11H16F3N3O — CID 95621730

IUPAC(1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol
SMILESO[C@@H]([C@H]1CCCN1CCn1cccn1)C(F)(F)F
InChIInChI=1S/C11H16F3N3O/c12-11(13,14)10(18)9-3-1-5-16(9)7-8-17-6-2-4-15-17/h2,4,6,9-10,18H,1,3,5,7-8H2/t9-,10+/m1/s1
InChIKeyZFEQEOJGYRVZFT-ZJUUUORDSA-N
MW263.26 g/mol
LogP1.27
Rot. Bonds4

About (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol

(1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol (PubChem CID 95621730) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol
PubChem CID95621730
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name(1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol
SMILESO[C@@H]([C@H]1CCCN1CCn1cccn1)C(F)(F)F
InChIInChI=1S/C11H16F3N3O/c12-11(13,14)10(18)9-3-1-5-16(9)7-8-17-6-2-4-15-17/h2,4,6,9-10,18H,1,3,5,7-8H2/t9-,10+/m1/s1
InChIKeyZFEQEOJGYRVZFT-ZJUUUORDSA-N
XLogP1.27
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol (CID 95621730) is (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol is O[C@@H]([C@H]1CCCN1CCn1cccn1)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol?
The InChIKey is ZFEQEOJGYRVZFT-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16F3N3O/c12-11(13,14)10(18)9-3-1-5-16(9)7-8-17-6-2-4-15-17/h2,4,6,9-10,18H,1,3,5,7-8H2/t9-,10+/m1/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol?
(1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol has a molecular weight of 263.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 95621730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).