3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile

C16H21FN2 — CID 102816346

IUPAC3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
SMILESCCC1(CC)CCN(c2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C16H21FN2/c1-3-16(4-2)5-7-19(8-6-16)15-10-13(12-18)9-14(17)11-15/h9-11H,3-8H2,1-2H3
InChIKeyZAUXEMHEBLQNMJ-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.10
Rot. Bonds3

About 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile

3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile (PubChem CID 102816346) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
PubChem CID102816346
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
SMILESCCC1(CC)CCN(c2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C16H21FN2/c1-3-16(4-2)5-7-19(8-6-16)15-10-13(12-18)9-14(17)11-15/h9-11H,3-8H2,1-2H3
InChIKeyZAUXEMHEBLQNMJ-UHFFFAOYSA-N
XLogP4.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile (CID 102816346) is 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile is CCC1(CC)CCN(c2cc(F)cc(C#N)c2)CC1.
What is the InChIKey of 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile?
The InChIKey is ZAUXEMHEBLQNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-3-16(4-2)5-7-19(8-6-16)15-10-13(12-18)9-14(17)11-15/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile?
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 102816346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).