pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

C7H9F3N2O2 — CID 77276625

IUPACpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c6-3-5-1-2-7-4-5;3-2(4,5)1(6)7/h5,7H,1-2,4H2;(H,6,7)
InChIKeyYFOVFDKBFPBEOD-UHFFFAOYSA-N
MW210.15 g/mol
LogP0.75
Rot. Bonds

About pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 77276625) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID77276625
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Namepyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c6-3-5-1-2-7-4-5;3-2(4,5)1(6)7/h5,7H,1-2,4H2;(H,6,7)
InChIKeyYFOVFDKBFPBEOD-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 77276625) is pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YFOVFDKBFPBEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C2HF3O2/c6-3-5-1-2-7-4-5;3-2(4,5)1(6)7/h5,7H,1-2,4H2;(H,6,7).
What are the key properties of pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 210.15 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 77276625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).