4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde

C13H13ClF3NO — CID 118484630

IUPAC4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C13H13ClF3NO/c14-10-1-2-12(13(15,16)17)11(7-10)9-3-5-18(8-19)6-4-9/h1-2,7-9H,3-6H2
InChIKeyULZQFYLKCJJRSA-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.69
Rot. Bonds2

About 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde

4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde (PubChem CID 118484630) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
PubChem CID118484630
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C13H13ClF3NO/c14-10-1-2-12(13(15,16)17)11(7-10)9-3-5-18(8-19)6-4-9/h1-2,7-9H,3-6H2
InChIKeyULZQFYLKCJJRSA-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde (CID 118484630) is 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde is O=CN1CCC(c2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
The InChIKey is ULZQFYLKCJJRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-10-1-2-12(13(15,16)17)11(7-10)9-3-5-18(8-19)6-4-9/h1-2,7-9H,3-6H2.
What are the key properties of 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde has a molecular weight of 291.70 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 118484630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).