1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile

C13H14FN3O2 — CID 86802119

IUPAC1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile
SMILESCN1CCN(C(=O)c2ccc(O)cc2F)C(C#N)C1
InChIInChI=1S/C13H14FN3O2/c1-16-4-5-17(9(7-15)8-16)13(19)11-3-2-10(18)6-12(11)14/h2-3,6,9,18H,4-5,8H2,1H3
InChIKeyKFIWXLOAZNZSPO-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.81
Rot. Bonds1

About 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile

1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile (PubChem CID 86802119) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile
PubChem CID86802119
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile
SMILESCN1CCN(C(=O)c2ccc(O)cc2F)C(C#N)C1
InChIInChI=1S/C13H14FN3O2/c1-16-4-5-17(9(7-15)8-16)13(19)11-3-2-10(18)6-12(11)14/h2-3,6,9,18H,4-5,8H2,1H3
InChIKeyKFIWXLOAZNZSPO-UHFFFAOYSA-N
XLogP0.81
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile?
The IUPAC name of 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile (CID 86802119) is 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile?
The canonical SMILES for 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile is CN1CCN(C(=O)c2ccc(O)cc2F)C(C#N)C1.
What is the InChIKey of 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile?
The InChIKey is KFIWXLOAZNZSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-16-4-5-17(9(7-15)8-16)13(19)11-3-2-10(18)6-12(11)14/h2-3,6,9,18H,4-5,8H2,1H3.
What are the key properties of 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile?
1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile has a molecular weight of 263.27 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperazine-2-carbonitrile is sourced from PubChem (CID 86802119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).