3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile

C16H19FN2O2 — CID 86283789

IUPAC3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile
SMILESCCC1(CO)CCCN(C(=O)c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C16H19FN2O2/c1-2-16(11-20)4-3-5-19(10-16)15(21)13-6-12(9-18)7-14(17)8-13/h6-8,20H,2-5,10-11H2,1H3
InChIKeyQCWFJIKTLGSTFQ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.32
Rot. Bonds3

About 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile

3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile (PubChem CID 86283789) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile
PubChem CID86283789
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile
SMILESCCC1(CO)CCCN(C(=O)c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C16H19FN2O2/c1-2-16(11-20)4-3-5-19(10-16)15(21)13-6-12(9-18)7-14(17)8-13/h6-8,20H,2-5,10-11H2,1H3
InChIKeyQCWFJIKTLGSTFQ-UHFFFAOYSA-N
XLogP2.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile (CID 86283789) is 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile is CCC1(CO)CCCN(C(=O)c2cc(F)cc(C#N)c2)C1.
What is the InChIKey of 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile?
The InChIKey is QCWFJIKTLGSTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-2-16(11-20)4-3-5-19(10-16)15(21)13-6-12(9-18)7-14(17)8-13/h6-8,20H,2-5,10-11H2,1H3.
What are the key properties of 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile?
3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile has a molecular weight of 290.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile is sourced from PubChem (CID 86283789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).