3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile

C14H18FN3O — CID 171779939

IUPAC3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)c(N2CCNCC2)c1F
InChIInChI=1S/C14H18FN3O/c1-10(2)19-12-4-3-11(9-16)14(13(12)15)18-7-5-17-6-8-18/h3-4,10,17H,5-8H2,1-2H3
InChIKeyTZHUUPMOPASHSS-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.89
Rot. Bonds3

About 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile

3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile (PubChem CID 171779939) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile
PubChem CID171779939
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)c(N2CCNCC2)c1F
InChIInChI=1S/C14H18FN3O/c1-10(2)19-12-4-3-11(9-16)14(13(12)15)18-7-5-17-6-8-18/h3-4,10,17H,5-8H2,1-2H3
InChIKeyTZHUUPMOPASHSS-UHFFFAOYSA-N
XLogP1.89
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
The IUPAC name of 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile (CID 171779939) is 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C#N)c(N2CCNCC2)c1F.
What is the InChIKey of 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
The InChIKey is TZHUUPMOPASHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-10(2)19-12-4-3-11(9-16)14(13(12)15)18-7-5-17-6-8-18/h3-4,10,17H,5-8H2,1-2H3.
What are the key properties of 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 171779939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).