lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C13H11F5LiNO2 — CID 131733994

IUPAClithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1CC(F)(F)CN1Cc1cccc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H12F5NO2.Li/c14-12(15)5-10(11(20)21)19(7-12)6-8-2-1-3-9(4-8)13(16,17)18;/h1-4,10H,5-7H2,(H,20,21);/q;+1/p-1/t10-;/m1./s1
InChIKeyQEVKXXFZXUZHIH-HNCPQSOCSA-M
MW315.17 g/mol
LogP-1.33
Rot. Bonds3

About lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 131733994) has the molecular formula C13H11F5LiNO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namelithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID131733994
Molecular FormulaC13H11F5LiNO2
Molecular Weight315.17 g/mol
Exact Mass315.09
IUPAC Namelithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1CC(F)(F)CN1Cc1cccc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H12F5NO2.Li/c14-12(15)5-10(11(20)21)19(7-12)6-8-2-1-3-9(4-8)13(16,17)18;/h1-4,10H,5-7H2,(H,20,21);/q;+1/p-1/t10-;/m1./s1
InChIKeyQEVKXXFZXUZHIH-HNCPQSOCSA-M
XLogP-1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(4,4-difluoropiperidin-1-yl)-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 163354854
1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone
CID 162605312
5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
CID 7062253
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601

Frequently Asked Questions

What is the IUPAC name of lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 131733994) is lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is O=C([O-])[C@H]1CC(F)(F)CN1Cc1cccc(C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is QEVKXXFZXUZHIH-HNCPQSOCSA-M. The full InChI is InChI=1S/C13H12F5NO2.Li/c14-12(15)5-10(11(20)21)19(7-12)6-8-2-1-3-9(4-8)13(16,17)18;/h1-4,10H,5-7H2,(H,20,21);/q;+1/p-1/t10-;/m1./s1.
What are the key properties of lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 315.17 g/mol, XLogP of -1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131733994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).