3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile

C14H17FN4O — CID 107794773

IUPAC3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H17FN4O/c15-13-10-11(17)2-3-12(13)14(20)19-8-6-18(7-9-19)5-1-4-16/h2-3,10H,1,5-9,17H2
InChIKeyNFAZETOPCBQSHL-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.08
Rot. Bonds3

About 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile

3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 107794773) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
PubChem CID107794773
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H17FN4O/c15-13-10-11(17)2-3-12(13)14(20)19-8-6-18(7-9-19)5-1-4-16/h2-3,10H,1,5-9,17H2
InChIKeyNFAZETOPCBQSHL-UHFFFAOYSA-N
XLogP1.08
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile
CID 107207970
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674348
(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62774588
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
(4-amino-2-fluorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666987
(2,4-diaminophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62887479
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
(5-amino-2-chlorophenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789612
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
(4-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 57431451

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile (CID 107794773) is 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)c2ccc(N)cc2F)CC1.
What is the InChIKey of 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is NFAZETOPCBQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c15-13-10-11(17)2-3-12(13)14(20)19-8-6-18(7-9-19)5-1-4-16/h2-3,10H,1,5-9,17H2.
What are the key properties of 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 276.31 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 107794773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).