4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile

C14H16FN3O — CID 82121619

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FN3O/c15-12-3-5-13(6-4-12)17-8-10-18(11-9-17)14(19)2-1-7-16/h3-6H,1-2,8-11H2
InChIKeyYQEKOFWOOXEQLL-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.78
Rot. Bonds3

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile

4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile (PubChem CID 82121619) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile
PubChem CID82121619
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FN3O/c15-12-3-5-13(6-4-12)17-8-10-18(11-9-17)14(19)2-1-7-16/h3-6H,1-2,8-11H2
InChIKeyYQEKOFWOOXEQLL-UHFFFAOYSA-N
XLogP1.78
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 9081569
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
N-(4-cyanophenyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113135063
N-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-5-oxopentanamide
CID 7329126

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile (CID 82121619) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile is N#CCCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile?
The InChIKey is YQEKOFWOOXEQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c15-12-3-5-13(6-4-12)17-8-10-18(11-9-17)14(19)2-1-7-16/h3-6H,1-2,8-11H2.
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile?
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile has a molecular weight of 261.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile is sourced from PubChem (CID 82121619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).