2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile

C14H20FN3 — CID 70276803

IUPAC2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=C(F)C=C(N2CCNCC2)CC1
InChIInChI=1S/C14H20FN3/c1-14(2,10-16)12-4-3-11(9-13(12)15)18-7-5-17-6-8-18/h9,17H,3-8H2,1-2H3
InChIKeyDLQZABCZIFRDSZ-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.34
Rot. Bonds2

About 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile

2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile (PubChem CID 70276803) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile
PubChem CID70276803
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=C(F)C=C(N2CCNCC2)CC1
InChIInChI=1S/C14H20FN3/c1-14(2,10-16)12-4-3-11(9-13(12)15)18-7-5-17-6-8-18/h9,17H,3-8H2,1-2H3
InChIKeyDLQZABCZIFRDSZ-UHFFFAOYSA-N
XLogP2.34
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile (CID 70276803) is 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile is CC(C)(C#N)C1=C(F)C=C(N2CCNCC2)CC1.
What is the InChIKey of 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile?
The InChIKey is DLQZABCZIFRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-14(2,10-16)12-4-3-11(9-13(12)15)18-7-5-17-6-8-18/h9,17H,3-8H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile?
2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile has a molecular weight of 249.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 70276803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).