4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile

C15H18FN3O — CID 6486813

IUPAC4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCCCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H18FN3O/c1-2-3-15(20)19-8-6-18(7-9-19)14-5-4-12(11-17)10-13(14)16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyGQMAMDNRZFQAEI-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.15
Rot. Bonds3

About 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile

4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile (PubChem CID 6486813) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
PubChem CID6486813
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCCCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H18FN3O/c1-2-3-15(20)19-8-6-18(7-9-19)14-5-4-12(11-17)10-13(14)16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyGQMAMDNRZFQAEI-UHFFFAOYSA-N
XLogP2.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
CID 136524898
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388584
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
CID 91606916
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 166180736

Frequently Asked Questions

What is the IUPAC name of 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile (CID 6486813) is 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile is CCCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile?
The InChIKey is GQMAMDNRZFQAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-2-3-15(20)19-8-6-18(7-9-19)14-5-4-12(11-17)10-13(14)16/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile?
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile has a molecular weight of 275.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 6486813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).