3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile

C13H16FN3 — CID 57448035

IUPAC3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
SMILESCCN1CCN(c2cccc(C#N)c2F)CC1
InChIInChI=1S/C13H16FN3/c1-2-16-6-8-17(9-7-16)12-5-3-4-11(10-15)13(12)14/h3-5H,2,6-9H2,1H3
InChIKeySWDSKYDXIAHSMQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.84
Rot. Bonds2

About 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile

3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile (PubChem CID 57448035) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
PubChem CID57448035
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
SMILESCCN1CCN(c2cccc(C#N)c2F)CC1
InChIInChI=1S/C13H16FN3/c1-2-16-6-8-17(9-7-16)12-5-3-4-11(10-15)13(12)14/h3-5H,2,6-9H2,1H3
InChIKeySWDSKYDXIAHSMQ-UHFFFAOYSA-N
XLogP1.84
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile (CID 57448035) is 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile is CCN1CCN(c2cccc(C#N)c2F)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile?
The InChIKey is SWDSKYDXIAHSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-2-16-6-8-17(9-7-16)12-5-3-4-11(10-15)13(12)14/h3-5H,2,6-9H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile?
3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 57448035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).