(2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate

C7H9F3N2O2 — CID 170790816

IUPAC(2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate
SMILESN#C[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c6-4-5-2-1-3-7-5;3-2(4,5)1(6)7/h5,7H,1-3H2;(H,6,7)/t5-;/m0./s1
InChIKeyQROMHLFLMYDBEQ-JEDNCBNOSA-N
MW210.15 g/mol
LogP-1.47
Rot. Bonds

About (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate

(2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate (PubChem CID 170790816) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate
PubChem CID170790816
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name(2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate
SMILESN#C[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c6-4-5-2-1-3-7-5;3-2(4,5)1(6)7/h5,7H,1-3H2;(H,6,7)/t5-;/m0./s1
InChIKeyQROMHLFLMYDBEQ-JEDNCBNOSA-N
XLogP-1.47
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate (CID 170790816) is (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate is N#C[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate?
The InChIKey is QROMHLFLMYDBEQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H8N2.C2HF3O2/c6-4-5-2-1-3-7-5;3-2(4,5)1(6)7/h5,7H,1-3H2;(H,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate?
(2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate has a molecular weight of 210.15 g/mol, XLogP of -1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate is sourced from PubChem (CID 170790816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).