2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde

C9H14F3NO — CID 84676629

IUPAC2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)3-5-13-4-1-8(7-13)2-6-14/h6,8H,1-5,7H2
InChIKeyVRJQAMMJRWMWKX-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.85
Rot. Bonds4

About 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde

2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 84676629) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID84676629
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)3-5-13-4-1-8(7-13)2-6-14/h6,8H,1-5,7H2
InChIKeyVRJQAMMJRWMWKX-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.85
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 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde (CID 84676629) is 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde is O=CCC1CCN(CCC(F)(F)F)C1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is VRJQAMMJRWMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c10-9(11,12)3-5-13-4-1-8(7-13)2-6-14/h6,8H,1-5,7H2.
What are the key properties of 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde?
2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 209.21 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 84676629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).