3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde

C6H8F3NO — CID 166144533

IUPAC3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde
SMILESCN1CC(F)(F)C(F)(C=O)C1
InChIInChI=1S/C6H8F3NO/c1-10-2-5(7,4-11)6(8,9)3-10/h4H,2-3H2,1H3
InChIKeyZWKCHSFAOPFSKR-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.47
Rot. Bonds1

About 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde

3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde (PubChem CID 166144533) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde
PubChem CID166144533
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde
SMILESCN1CC(F)(F)C(F)(C=O)C1
InChIInChI=1S/C6H8F3NO/c1-10-2-5(7,4-11)6(8,9)3-10/h4H,2-3H2,1H3
InChIKeyZWKCHSFAOPFSKR-UHFFFAOYSA-N
XLogP0.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.47
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 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde?
The IUPAC name of 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde (CID 166144533) is 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde is CN1CC(F)(F)C(F)(C=O)C1.
What is the InChIKey of 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde?
The InChIKey is ZWKCHSFAOPFSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-10-2-5(7,4-11)6(8,9)3-10/h4H,2-3H2,1H3.
What are the key properties of 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde?
3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde has a molecular weight of 167.13 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-1-methylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 166144533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).