(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C7H9F3N2O2 — CID 21080203

IUPAC(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1.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
LogP0.90
Rot. Bonds

About (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 21080203) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID21080203
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1.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
XLogP0.90
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrolidine-2-carbonitrile; trifluoroacetic acid
CID 69432819
(R)-2-Cyanopyrrolidine TFA
CID 91663961
(R)-pyrrolidine-3-carbonitrile trifluoroacetate
CID 67386173
(S)-pyrrolidine-3-carbonitrile trifluoroacetate
CID 67386474
Pyrrolidine-3-carbonitrile 2,2,2-trifluoroacetate
CID 77276625
2-Methylpyrrolidine;2,2,2-trifluoroacetic acid
CID 162105459
Pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162304881
2-Pyrrolidin-3-ylacetonitrile;2,2,2-trifluoroacetic acid
CID 162339884
(3R,5S)-5-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 169746895
(3S,5R)-5-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 169750624
(2S)-pyrrolidin-1-ium-2-carbonitrile;2,2,2-trifluoroacetate
CID 170790816
Acetic acid;4,4-difluoro-2-methylpyrrolidine
CID 174770712

Frequently Asked Questions

What is the IUPAC name of (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 21080203) is (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
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)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 210.15 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21080203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).