4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde

C14H16F3NO2 — CID 142080056

IUPAC4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(O)(C2=CCC(C(F)(F)F)=CC=C2)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-2-11(4-5-12)13(20)6-8-18(10-19)9-7-13/h1-4,10,20H,5-9H2
InChIKeyMARLHAHGKAVQPL-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.34
Rot. Bonds2

About 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde

4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde (PubChem CID 142080056) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde
PubChem CID142080056
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(O)(C2=CCC(C(F)(F)F)=CC=C2)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-2-11(4-5-12)13(20)6-8-18(10-19)9-7-13/h1-4,10,20H,5-9H2
InChIKeyMARLHAHGKAVQPL-UHFFFAOYSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]piperidin-4-ol
CID 143177636
1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 143921214

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde (CID 142080056) is 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(O)(C2=CCC(C(F)(F)F)=CC=C2)CC1.
What is the InChIKey of 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde?
The InChIKey is MARLHAHGKAVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-2-11(4-5-12)13(20)6-8-18(10-19)9-7-13/h1-4,10,20H,5-9H2.
What are the key properties of 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde?
4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde has a molecular weight of 287.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 142080056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).