1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde

C9H15F2NO — CID 84663164

IUPAC1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde
SMILESCC(F)(F)CCN1CCC(C=O)C1
InChIInChI=1S/C9H15F2NO/c1-9(10,11)3-5-12-4-2-8(6-12)7-13/h7-8H,2-6H2,1H3
InChIKeyNYWYCXAESSYTLI-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.55
Rot. Bonds4

About 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde

1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde (PubChem CID 84663164) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde
PubChem CID84663164
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde
SMILESCC(F)(F)CCN1CCC(C=O)C1
InChIInChI=1S/C9H15F2NO/c1-9(10,11)3-5-12-4-2-8(6-12)7-13/h7-8H,2-6H2,1H3
InChIKeyNYWYCXAESSYTLI-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
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 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde (CID 84663164) is 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde is CC(F)(F)CCN1CCC(C=O)C1.
What is the InChIKey of 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde?
The InChIKey is NYWYCXAESSYTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-9(10,11)3-5-12-4-2-8(6-12)7-13/h7-8H,2-6H2,1H3.
What are the key properties of 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde?
1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde has a molecular weight of 191.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 84663164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).