1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde

C11H18F3NO2 — CID 62656241

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)9-17-7-3-6-15-5-2-1-4-10(15)8-16/h8,10H,1-7,9H2
InChIKeyBAKFVBAQJYTINC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.01
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde

1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde (PubChem CID 62656241) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde
PubChem CID62656241
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)9-17-7-3-6-15-5-2-1-4-10(15)8-16/h8,10H,1-7,9H2
InChIKeyBAKFVBAQJYTINC-UHFFFAOYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde (CID 62656241) is 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde is O=CC1CCCCN1CCCOCC(F)(F)F.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde?
The InChIKey is BAKFVBAQJYTINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c12-11(13,14)9-17-7-3-6-15-5-2-1-4-10(15)8-16/h8,10H,1-7,9H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde?
1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde has a molecular weight of 253.26 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 62656241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).