2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile

C15H20FN3O — CID 56778014

IUPAC2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
SMILESCC(O)CN1CCN(c2cccc(F)c2C#N)CC1C
InChIInChI=1S/C15H20FN3O/c1-11-9-19(7-6-18(11)10-12(2)20)15-5-3-4-14(16)13(15)8-17/h3-5,11-12,20H,6-7,9-10H2,1-2H3
InChIKeyXNXGJSRKJJBFSV-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.59
Rot. Bonds3

About 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile

2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile (PubChem CID 56778014) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
PubChem CID56778014
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
SMILESCC(O)CN1CCN(c2cccc(F)c2C#N)CC1C
InChIInChI=1S/C15H20FN3O/c1-11-9-19(7-6-18(11)10-12(2)20)15-5-3-4-14(16)13(15)8-17/h3-5,11-12,20H,6-7,9-10H2,1-2H3
InChIKeyXNXGJSRKJJBFSV-UHFFFAOYSA-N
XLogP1.59
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile (CID 56778014) is 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile is CC(O)CN1CCN(c2cccc(F)c2C#N)CC1C.
What is the InChIKey of 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
The InChIKey is XNXGJSRKJJBFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-11-9-19(7-6-18(11)10-12(2)20)15-5-3-4-14(16)13(15)8-17/h3-5,11-12,20H,6-7,9-10H2,1-2H3.
What are the key properties of 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 56778014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).