2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile

C14H16FN3O — CID 47280720

IUPAC2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1ccc(C(=O)N2CCN(CC#N)CC2)cc1F
InChIInChI=1S/C14H16FN3O/c1-11-2-3-12(10-13(11)15)14(19)18-8-6-17(5-4-16)7-9-18/h2-3,10H,5-9H2,1H3
InChIKeyQRSIETUIWOSDKC-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.42
Rot. Bonds2

About 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile

2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 47280720) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID47280720
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1ccc(C(=O)N2CCN(CC#N)CC2)cc1F
InChIInChI=1S/C14H16FN3O/c1-11-2-3-12(10-13(11)15)14(19)18-8-6-17(5-4-16)7-9-18/h2-3,10H,5-9H2,1H3
InChIKeyQRSIETUIWOSDKC-UHFFFAOYSA-N
XLogP1.42
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505688
(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
1-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60505637
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile (CID 47280720) is 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile is Cc1ccc(C(=O)N2CCN(CC#N)CC2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is QRSIETUIWOSDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-11-2-3-12(10-13(11)15)14(19)18-8-6-17(5-4-16)7-9-18/h2-3,10H,5-9H2,1H3.
What are the key properties of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 47280720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).