pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid

C7H10F3NO3 — CID 175213692

IUPACpyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1CCCC1
InChIInChI=1S/C5H9NO.C2HF3O2/c7-5-6-3-1-2-4-6;3-2(4,5)1(6)7/h5H,1-4H2;(H,6,7)
InChIKeyPYDBCXWFTTZNMM-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.87
Rot. Bonds1

About pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid

pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 175213692) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID175213692
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Namepyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1CCCC1
InChIInChI=1S/C5H9NO.C2HF3O2/c7-5-6-3-1-2-4-6;3-2(4,5)1(6)7/h5H,1-4H2;(H,6,7)
InChIKeyPYDBCXWFTTZNMM-UHFFFAOYSA-N
XLogP0.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid (CID 175213692) is pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CN1CCCC1.
What is the InChIKey of pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is PYDBCXWFTTZNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C2HF3O2/c7-5-6-3-1-2-4-6;3-2(4,5)1(6)7/h5H,1-4H2;(H,6,7).
What are the key properties of pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 213.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175213692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).