(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol

C28H24F12N4O2 — CID 158159380

IUPAC(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
SMILES[C-]#[N+]c1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCC[C@@H]2[C@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/2C14H12F6N2O/c2*1-21-10-5-4-8(7-9(10)13(15,16)17)22-6-2-3-11(22)12(23)14(18,19)20/h2*4-5,7,11-12,23H,2-3,6H2/t11-,12+;11-,12-/m11/s1
InChIKeyFWBVTLWMPKDSPW-GKEQVKLJSA-N
MW676.50 g/mol
LogP8.30
Rot. Bonds4

About (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol

(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol (PubChem CID 158159380) has the molecular formula C28H24F12N4O2 and a molecular weight of 676.50 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
PubChem CID158159380
Molecular FormulaC28H24F12N4O2
Molecular Weight676.50 g/mol
Exact Mass676.17
IUPAC Name(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
SMILES[C-]#[N+]c1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCC[C@@H]2[C@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/2C14H12F6N2O/c2*1-21-10-5-4-8(7-9(10)13(15,16)17)22-6-2-3-11(22)12(23)14(18,19)20/h2*4-5,7,11-12,23H,2-3,6H2/t11-,12+;11-,12-/m11/s1
InChIKeyFWBVTLWMPKDSPW-GKEQVKLJSA-N
XLogP8.30
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.50
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol (CID 158159380) is (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol is [C-]#[N+]c1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCC[C@@H]2[C@H](O)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol?
The InChIKey is FWBVTLWMPKDSPW-GKEQVKLJSA-N. The full InChI is InChI=1S/2C14H12F6N2O/c2*1-21-10-5-4-8(7-9(10)13(15,16)17)22-6-2-3-11(22)12(23)14(18,19)20/h2*4-5,7,11-12,23H,2-3,6H2/t11-,12+;11-,12-/m11/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol?
(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol has a molecular weight of 676.50 g/mol, XLogP of 8.30, 4 rotatable bonds, 2 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-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 158159380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).