(4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile

C15H17F3N2 — CID 67891999

IUPAC(4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1CC(C#N)[C@H](c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C15H17F3N2/c1-15(2,3)20-7-9(6-19)11(8-20)10-4-5-12(16)14(18)13(10)17/h4-5,9,11H,7-8H2,1-3H3/t9?,11-/m1/s1
InChIKeyRUTZJCYXXQFBTL-HCCKASOXSA-N
MW282.31 g/mol
LogP3.44
Rot. Bonds1

About (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile

(4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile (PubChem CID 67891999) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile
PubChem CID67891999
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name(4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1CC(C#N)[C@H](c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C15H17F3N2/c1-15(2,3)20-7-9(6-19)11(8-20)10-4-5-12(16)14(18)13(10)17/h4-5,9,11H,7-8H2,1-3H3/t9?,11-/m1/s1
InChIKeyRUTZJCYXXQFBTL-HCCKASOXSA-N
XLogP3.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile (CID 67891999) is (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile is CC(C)(C)N1CC(C#N)[C@H](c2ccc(F)c(F)c2F)C1.
What is the InChIKey of (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is RUTZJCYXXQFBTL-HCCKASOXSA-N. The full InChI is InChI=1S/C15H17F3N2/c1-15(2,3)20-7-9(6-19)11(8-20)10-4-5-12(16)14(18)13(10)17/h4-5,9,11H,7-8H2,1-3H3/t9?,11-/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile?
(4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile has a molecular weight of 282.31 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 67891999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).