4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine

C13H14F3NO — CID 143461875

IUPAC4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine
SMILESFC(F)(F)C1=CC#CCC=C1OC1CCNCC1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)11-4-2-1-3-5-12(11)18-10-6-8-17-9-7-10/h4-5,10,17H,3,6-9H2
InChIKeySGDLUBQKGNNFES-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.53
Rot. Bonds2

About 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine

4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine (PubChem CID 143461875) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine.

Molecular Properties

Compound Name4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine
PubChem CID143461875
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine
SMILESFC(F)(F)C1=CC#CCC=C1OC1CCNCC1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)11-4-2-1-3-5-12(11)18-10-6-8-17-9-7-10/h4-5,10,17H,3,6-9H2
InChIKeySGDLUBQKGNNFES-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxypiperidine
CID 142028547
4-Cyclohexa-1,5-dien-1-yloxy-3,3-difluoropiperidine
CID 142380155

Frequently Asked Questions

What is the IUPAC name of 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine?
The IUPAC name of 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine (CID 143461875) is 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine.
What is the SMILES notation for 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine?
The canonical SMILES for 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine is FC(F)(F)C1=CC#CCC=C1OC1CCNCC1.
What is the InChIKey of 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine?
The InChIKey is SGDLUBQKGNNFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)11-4-2-1-3-5-12(11)18-10-6-8-17-9-7-10/h4-5,10,17H,3,6-9H2.
What are the key properties of 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine?
4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine has a molecular weight of 257.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(trifluoromethyl)cyclohepta-1,6-dien-4-yn-1-yl]oxypiperidine is sourced from PubChem (CID 143461875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).