2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile

C14H18FN3 — CID 114536900

IUPAC2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)c(F)c2)CC(C)N1C
InChIInChI=1S/C14H18FN3/c1-10-8-18(9-11(2)17(10)3)13-5-4-12(7-16)14(15)6-13/h4-6,10-11H,8-9H2,1-3H3
InChIKeyWYHKMEVVZKQRJZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.23
Rot. Bonds1

About 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile

2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile (PubChem CID 114536900) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
PubChem CID114536900
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)c(F)c2)CC(C)N1C
InChIInChI=1S/C14H18FN3/c1-10-8-18(9-11(2)17(10)3)13-5-4-12(7-16)14(15)6-13/h4-6,10-11H,8-9H2,1-3H3
InChIKeyWYHKMEVVZKQRJZ-UHFFFAOYSA-N
XLogP2.23
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile (CID 114536900) is 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile is CC1CN(c2ccc(C#N)c(F)c2)CC(C)N1C.
What is the InChIKey of 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
The InChIKey is WYHKMEVVZKQRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-10-8-18(9-11(2)17(10)3)13-5-4-12(7-16)14(15)6-13/h4-6,10-11H,8-9H2,1-3H3.
What are the key properties of 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile?
2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 114536900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).