4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile

C19H17BrFN3O — CID 17067351

IUPAC4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)cc1C#N
InChIInChI=1S/C19H17BrFN3O/c1-13-10-18(17(21)11-15(13)12-22)23-6-8-24(9-7-23)19(25)14-2-4-16(20)5-3-14/h2-5,10-11H,6-9H2,1H3
InChIKeyBTEWAZMCWMKCCK-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.73
Rot. Bonds2

About 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile

4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile (PubChem CID 17067351) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile
PubChem CID17067351
Molecular FormulaC19H17BrFN3O
Molecular Weight402.27 g/mol
Exact Mass401.05
IUPAC Name4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)cc1C#N
InChIInChI=1S/C19H17BrFN3O/c1-13-10-18(17(21)11-15(13)12-22)23-6-8-24(9-7-23)19(25)14-2-4-16(20)5-3-14/h2-5,10-11H,6-9H2,1H3
InChIKeyBTEWAZMCWMKCCK-UHFFFAOYSA-N
XLogP3.73
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 6602834
CID 6602834
1-{4-[4-(2-Bromobenzoyl)-1-piperazinyl]-3-fluorophenyl}-1-propanone
CID 545020
1-[4-[4-(2-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
CID 613157
1-{4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl}butan-1-one
CID 613159
1-[4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 1239154
1-{4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl}propan-1-one
CID 1282870
2-(4-Bromophenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1212243
1-[(4-Bromophenyl)acetyl]-4-(4-fluorophenyl)piperazine
CID 1212246
1-{5-Fluoro-2-methyl-4-[4-(phenylacetyl)-1-piperazinyl]phenyl}-1-propanone
CID 1306028
2-(4-Bromobenzoyl)-3-[4-(diethylamino)phenyl]acrylonitrile
CID 5333607
4-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 168269337
3-Fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 713356

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
The IUPAC name of 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile (CID 17067351) is 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
The canonical SMILES for 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile is Cc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)cc1C#N.
What is the InChIKey of 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
The InChIKey is BTEWAZMCWMKCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-13-10-18(17(21)11-15(13)12-22)23-6-8-24(9-7-23)19(25)14-2-4-16(20)5-3-14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile has a molecular weight of 402.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 17067351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).