2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile

C16H20FN3O — CID 63337775

IUPAC2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C16H20FN3O/c1-3-14(11-18)19-6-8-20(9-7-19)16(21)15-10-13(17)5-4-12(15)2/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyLAQGERHOBQYMQV-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.19
Rot. Bonds3

About 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile

2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 63337775) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
PubChem CID63337775
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C16H20FN3O/c1-3-14(11-18)19-6-8-20(9-7-19)16(21)15-10-13(17)5-4-12(15)2/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyLAQGERHOBQYMQV-UHFFFAOYSA-N
XLogP2.19
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-fluoro-2-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 115298698
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337733
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-(3-methylpyridine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 63337428
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
N-cyclopropyl-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanamide
CID 86916677

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile (CID 63337775) is 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2cc(F)ccc2C)CC1.
What is the InChIKey of 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is LAQGERHOBQYMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-3-14(11-18)19-6-8-20(9-7-19)16(21)15-10-13(17)5-4-12(15)2/h4-5,10,14H,3,6-9H2,1-2H3.
What are the key properties of 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 289.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).