3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal

C7H9F4NO — CID 130706007

IUPAC3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal
SMILESO=CCCN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H9F4NO/c8-6(9)4-12(2-1-3-13)5-7(6,10)11/h3H,1-2,4-5H2
InChIKeyDORQGUDJWUTPJJ-UHFFFAOYSA-N
MW199.15 g/mol
LogP1.16
Rot. Bonds3

About 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal

3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal (PubChem CID 130706007) has the molecular formula C7H9F4NO and a molecular weight of 199.15 g/mol. Its IUPAC name is 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal.

Molecular Properties

Compound Name3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal
PubChem CID130706007
Molecular FormulaC7H9F4NO
Molecular Weight199.15 g/mol
Exact Mass199.06
IUPAC Name3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal
SMILESO=CCCN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H9F4NO/c8-6(9)4-12(2-1-3-13)5-7(6,10)11/h3H,1-2,4-5H2
InChIKeyDORQGUDJWUTPJJ-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.15
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal?
The IUPAC name of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal (CID 130706007) is 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal.
What is the SMILES notation for 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal?
The canonical SMILES for 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal is O=CCCN1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal?
The InChIKey is DORQGUDJWUTPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO/c8-6(9)4-12(2-1-3-13)5-7(6,10)11/h3H,1-2,4-5H2.
What are the key properties of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal?
3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal has a molecular weight of 199.15 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanal is sourced from PubChem (CID 130706007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).