4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile

C15H19F2N3 — CID 107933463

IUPAC4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile
SMILESCC(C)(C)N1CCN(c2ccc(C#N)c(F)c2F)CC1
InChIInChI=1S/C15H19F2N3/c1-15(2,3)20-8-6-19(7-9-20)12-5-4-11(10-18)13(16)14(12)17/h4-5H,6-9H2,1-3H3
InChIKeyOZYPXTYMPNRGNC-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.76
Rot. Bonds1

About 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile

4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile (PubChem CID 107933463) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile
PubChem CID107933463
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC Name4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile
SMILESCC(C)(C)N1CCN(c2ccc(C#N)c(F)c2F)CC1
InChIInChI=1S/C15H19F2N3/c1-15(2,3)20-8-6-19(7-9-20)12-5-4-11(10-18)13(16)14(12)17/h4-5H,6-9H2,1-3H3
InChIKeyOZYPXTYMPNRGNC-UHFFFAOYSA-N
XLogP2.76
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile
CID 107933790
2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 107933393
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754
2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile
CID 177332812
3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
CID 57448035
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 61433274
2,3-difluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 107934019
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzonitrile
CID 107934248
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623
2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793736

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile (CID 107933463) is 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile is CC(C)(C)N1CCN(c2ccc(C#N)c(F)c2F)CC1.
What is the InChIKey of 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile?
The InChIKey is OZYPXTYMPNRGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3/c1-15(2,3)20-8-6-19(7-9-20)12-5-4-11(10-18)13(16)14(12)17/h4-5H,6-9H2,1-3H3.
What are the key properties of 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile?
4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile has a molecular weight of 279.33 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).