2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile

C18H18FN3O — CID 9024849

IUPAC2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H18FN3O/c1-23-18-8-3-2-6-17(18)22-11-9-21(10-12-22)16-7-4-5-15(19)14(16)13-20/h2-8H,9-12H2,1H3
InChIKeyBJNBUNWBNIDNMZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.03
Rot. Bonds3

About 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile (PubChem CID 9024849) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
PubChem CID9024849
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H18FN3O/c1-23-18-8-3-2-6-17(18)22-11-9-21(10-12-22)16-7-4-5-15(19)14(16)13-20/h2-8H,9-12H2,1H3
InChIKeyBJNBUNWBNIDNMZ-UHFFFAOYSA-N
XLogP3.03
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile (CID 9024849) is 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile is COc1ccccc1N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is BJNBUNWBNIDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-23-18-8-3-2-6-17(18)22-11-9-21(10-12-22)16-7-4-5-15(19)14(16)13-20/h2-8H,9-12H2,1H3.
What are the key properties of 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 311.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 9024849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).