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

C9H10F6N2O4 — CID 162304881

IUPACpyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#CC1CCCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2.2C2HF3O2/c6-4-5-2-1-3-7-5;2*3-2(4,5)1(6)7/h5,7H,1-3H2;2*(H,6,7)
InChIKeyJJBRGYSXELBRHT-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.53
Rot. Bonds

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

pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162304881) has the molecular formula C9H10F6N2O4 and a molecular weight of 324.18 g/mol. Its IUPAC name is pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID162304881
Molecular FormulaC9H10F6N2O4
Molecular Weight324.18 g/mol
Exact Mass324.05
IUPAC Namepyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#CC1CCCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2.2C2HF3O2/c6-4-5-2-1-3-7-5;2*3-2(4,5)1(6)7/h5,7H,1-3H2;2*(H,6,7)
InChIKeyJJBRGYSXELBRHT-UHFFFAOYSA-N
XLogP1.53
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 162304881) is pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#CC1CCCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JJBRGYSXELBRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.2C2HF3O2/c6-4-5-2-1-3-7-5;2*3-2(4,5)1(6)7/h5,7H,1-3H2;2*(H,6,7).
What are the key properties of pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 324.18 g/mol, XLogP of 1.53, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162304881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).