2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile

C15H18FN3O2 — CID 107014819

IUPAC2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2c(O)cccc2F)CC1
InChIInChI=1S/C15H18FN3O2/c1-15(2,10-17)19-8-6-18(7-9-19)14(21)13-11(16)4-3-5-12(13)20/h3-5,20H,6-9H2,1-2H3
InChIKeySWHLHPKCLGEZFV-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.59
Rot. Bonds2

About 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 107014819) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID107014819
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2c(O)cccc2F)CC1
InChIInChI=1S/C15H18FN3O2/c1-15(2,10-17)19-8-6-18(7-9-19)14(21)13-11(16)4-3-5-12(13)20/h3-5,20H,6-9H2,1-2H3
InChIKeySWHLHPKCLGEZFV-UHFFFAOYSA-N
XLogP1.59
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
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-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile (CID 107014819) is 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)c2c(O)cccc2F)CC1.
What is the InChIKey of 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is SWHLHPKCLGEZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-15(2,10-17)19-8-6-18(7-9-19)14(21)13-11(16)4-3-5-12(13)20/h3-5,20H,6-9H2,1-2H3.
What are the key properties of 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 291.33 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 107014819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).