[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C13H10F4N2O2 — CID 66691685

IUPAC[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H]1C[C@H](c2cccc(F)c2)N(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H10F4N2O2/c14-10-3-1-2-9(5-10)11-4-8(6-18)7-19(11)21-12(20)13(15,16)17/h1-3,5,8,11H,4,7H2/t8-,11-/m1/s1
InChIKeyQXTMZNXJBYRATQ-LDYMZIIASA-N
MW302.23 g/mol
LogP2.73
Rot. Bonds2

About [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 66691685) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID66691685
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H]1C[C@H](c2cccc(F)c2)N(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H10F4N2O2/c14-10-3-1-2-9(5-10)11-4-8(6-18)7-19(11)21-12(20)13(15,16)17/h1-3,5,8,11H,4,7H2/t8-,11-/m1/s1
InChIKeyQXTMZNXJBYRATQ-LDYMZIIASA-N
XLogP2.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile 2,2,2-trifluoroacetate
CID 66691683
(3,3-Difluoro-4-phenylpyrrolidin-1-yl) acetate
CID 67974791
(2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 126623653
[2-(2,5-Difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 155227453
[3-[4-(Trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 155273024
[3-[4-(1,1,1,2,3,3-Hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 174942887
[2-(2,5-Difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174961975
(2R,4R)-1-hydroxy-2-phenyl-4-(trifluoromethyl)pyrrolidine-2-carbonitrile
CID 102131951

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 66691685) is [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is N#C[C@H]1C[C@H](c2cccc(F)c2)N(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QXTMZNXJBYRATQ-LDYMZIIASA-N. The full InChI is InChI=1S/C13H10F4N2O2/c14-10-3-1-2-9(5-10)11-4-8(6-18)7-19(11)21-12(20)13(15,16)17/h1-3,5,8,11H,4,7H2/t8-,11-/m1/s1.
What are the key properties of [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 302.23 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66691685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).