2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile

C14H17BrFN3 — CID 107533687

IUPAC2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCCC1CN(c2ccc(C#N)c(Br)c2F)CCN1C
InChIInChI=1S/C14H17BrFN3/c1-3-11-9-19(7-6-18(11)2)12-5-4-10(8-17)13(15)14(12)16/h4-5,11H,3,6-7,9H2,1-2H3
InChIKeyKKANPUKUASTERN-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.99
Rot. Bonds2

About 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile

2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile (PubChem CID 107533687) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
PubChem CID107533687
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCCC1CN(c2ccc(C#N)c(Br)c2F)CCN1C
InChIInChI=1S/C14H17BrFN3/c1-3-11-9-19(7-6-18(11)2)12-5-4-10(8-17)13(15)14(12)16/h4-5,11H,3,6-7,9H2,1-2H3
InChIKeyKKANPUKUASTERN-UHFFFAOYSA-N
XLogP2.99
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 55215644
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile
CID 81282499
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
CID 107539895

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile (CID 107533687) is 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile is CCC1CN(c2ccc(C#N)c(Br)c2F)CCN1C.
What is the InChIKey of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
The InChIKey is KKANPUKUASTERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-11-9-19(7-6-18(11)2)12-5-4-10(8-17)13(15)14(12)16/h4-5,11H,3,6-7,9H2,1-2H3.
What are the key properties of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile?
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile has a molecular weight of 326.21 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 107533687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).