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

C14H12F6N2O — CID 58033202

IUPAC(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
InChIInChI=1S/C14H12F6N2O/c1-21-10-5-4-8(7-9(10)13(15,16)17)22-6-2-3-11(22)12(23)14(18,19)20/h4-5,7,11-12,23H,2-3,6H2/t11-,12-/m1/s1
InChIKeyOMIFMGWADUOMFQ-VXGBXAGGSA-N
MW338.25 g/mol
LogP4.15
Rot. Bonds2

About (1R)-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 58033202) has the molecular formula C14H12F6N2O and a molecular weight of 338.25 g/mol. Its IUPAC name is (1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
PubChem CID58033202
Molecular FormulaC14H12F6N2O
Molecular Weight338.25 g/mol
Exact Mass338.09
IUPAC Name(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
InChIInChI=1S/C14H12F6N2O/c1-21-10-5-4-8(7-9(10)13(15,16)17)22-6-2-3-11(22)12(23)14(18,19)20/h4-5,7,11-12,23H,2-3,6H2/t11-,12-/m1/s1
InChIKeyOMIFMGWADUOMFQ-VXGBXAGGSA-N
XLogP4.15
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol?
The IUPAC name of (1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol (CID 58033202) is (1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for (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.
What is the InChIKey of (1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol?
The InChIKey is OMIFMGWADUOMFQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H12F6N2O/c1-21-10-5-4-8(7-9(10)13(15,16)17)22-6-2-3-11(22)12(23)14(18,19)20/h4-5,7,11-12,23H,2-3,6H2/t11-,12-/m1/s1.
What are the key properties of (1R)-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 338.25 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 58033202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).