4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile

C14H18FN3 — CID 55215644

IUPAC4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCCC1CN(c2ccc(C#N)cc2F)CCN1C
InChIInChI=1S/C14H18FN3/c1-3-12-10-18(7-6-17(12)2)14-5-4-11(9-16)8-13(14)15/h4-5,8,12H,3,6-7,10H2,1-2H3
InChIKeyZCMRICCJBBQFHQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.23
Rot. Bonds2

About 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile

4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile (PubChem CID 55215644) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
PubChem CID55215644
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCCC1CN(c2ccc(C#N)cc2F)CCN1C
InChIInChI=1S/C14H18FN3/c1-3-12-10-18(7-6-17(12)2)14-5-4-11(9-16)8-13(14)15/h4-5,8,12H,3,6-7,10H2,1-2H3
InChIKeyZCMRICCJBBQFHQ-UHFFFAOYSA-N
XLogP2.23
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile (CID 55215644) is 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile is CCC1CN(c2ccc(C#N)cc2F)CCN1C.
What is the InChIKey of 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
The InChIKey is ZCMRICCJBBQFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-3-12-10-18(7-6-17(12)2)14-5-4-11(9-16)8-13(14)15/h4-5,8,12H,3,6-7,10H2,1-2H3.
What are the key properties of 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 55215644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).