1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine

C26H42FN — CID 143071797

IUPAC1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine
SMILESCCCCN1CCC(C2=C(C3CC(C)(C)CC(C)(C)C3)C=CC(F)=CC2)CC1
InChIInChI=1S/C26H42FN/c1-6-7-14-28-15-12-20(13-16-28)23-10-8-22(27)9-11-24(23)21-17-25(2,3)19-26(4,5)18-21/h8-9,11,20-21H,6-7,10,12-19H2,1-5H3
InChIKeyOUZWNQFRQYWMLL-UHFFFAOYSA-N
MW387.63 g/mol
LogP7.46
Rot. Bonds5

About 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine

1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine (PubChem CID 143071797) has the molecular formula C26H42FN and a molecular weight of 387.63 g/mol. Its IUPAC name is 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine.

Molecular Properties

Compound Name1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine
PubChem CID143071797
Molecular FormulaC26H42FN
Molecular Weight387.63 g/mol
Exact Mass387.33
IUPAC Name1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine
SMILESCCCCN1CCC(C2=C(C3CC(C)(C)CC(C)(C)C3)C=CC(F)=CC2)CC1
InChIInChI=1S/C26H42FN/c1-6-7-14-28-15-12-20(13-16-28)23-10-8-22(27)9-11-24(23)21-17-25(2,3)19-26(4,5)18-21/h8-9,11,20-21H,6-7,10,12-19H2,1-5H3
InChIKeyOUZWNQFRQYWMLL-UHFFFAOYSA-N
XLogP7.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.63
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
The IUPAC name of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine (CID 143071797) is 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine.
What is the SMILES notation for 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
The canonical SMILES for 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine is CCCCN1CCC(C2=C(C3CC(C)(C)CC(C)(C)C3)C=CC(F)=CC2)CC1.
What is the InChIKey of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
The InChIKey is OUZWNQFRQYWMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FN/c1-6-7-14-28-15-12-20(13-16-28)23-10-8-22(27)9-11-24(23)21-17-25(2,3)19-26(4,5)18-21/h8-9,11,20-21H,6-7,10,12-19H2,1-5H3.
What are the key properties of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine has a molecular weight of 387.63 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine is sourced from PubChem (CID 143071797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).