3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine

C16H24FN — CID 112564886

IUPAC3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine
SMILESCC(C)c1ccc(C(C)(F)C2CCCNC2)cc1
InChIInChI=1S/C16H24FN/c1-12(2)13-6-8-14(9-7-13)16(3,17)15-5-4-10-18-11-15/h6-9,12,15,18H,4-5,10-11H2,1-3H3
InChIKeyBTHXVAPZVXFGTQ-UHFFFAOYSA-N
MW249.37 g/mol
LogP3.99
Rot. Bonds3

About 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine

3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine (PubChem CID 112564886) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine.

Molecular Properties

Compound Name3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine
PubChem CID112564886
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine
SMILESCC(C)c1ccc(C(C)(F)C2CCCNC2)cc1
InChIInChI=1S/C16H24FN/c1-12(2)13-6-8-14(9-7-13)16(3,17)15-5-4-10-18-11-15/h6-9,12,15,18H,4-5,10-11H2,1-3H3
InChIKeyBTHXVAPZVXFGTQ-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine?
The IUPAC name of 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine (CID 112564886) is 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine.
What is the SMILES notation for 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine?
The canonical SMILES for 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine is CC(C)c1ccc(C(C)(F)C2CCCNC2)cc1.
What is the InChIKey of 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine?
The InChIKey is BTHXVAPZVXFGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN/c1-12(2)13-6-8-14(9-7-13)16(3,17)15-5-4-10-18-11-15/h6-9,12,15,18H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine?
3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine has a molecular weight of 249.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-fluoro-1-(4-propan-2-ylphenyl)ethyl]piperidine is sourced from PubChem (CID 112564886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).