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

C7H10F3NO3 — CID 162317942

IUPACpyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CC1CCNC1
InChIInChI=1S/C5H9NO.C2HF3O2/c7-4-5-1-2-6-3-5;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7)
InChIKeyYMJZEDNJZSKFIE-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.43
Rot. Bonds1

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

pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 162317942) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID162317942
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Namepyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CC1CCNC1
InChIInChI=1S/C5H9NO.C2HF3O2/c7-4-5-1-2-6-3-5;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7)
InChIKeyYMJZEDNJZSKFIE-UHFFFAOYSA-N
XLogP0.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68647412
Pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 77532959
(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166721313
4-(Trifluoromethyl)pyrrolidine-3-carbaldehyde
CID 166145494

Frequently Asked Questions

What is the IUPAC name of pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid (CID 162317942) is pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CC1CCNC1.
What is the InChIKey of pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is YMJZEDNJZSKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C2HF3O2/c7-4-5-1-2-6-3-5;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7).
What are the key properties of pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 213.15 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-3-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162317942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).