2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile

C14H16F3N3 — CID 81281681

IUPAC2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(CC(F)(F)F)CC2)ccc1C#N
InChIInChI=1S/C14H16F3N3/c1-11-8-13(3-2-12(11)9-18)20-6-4-19(5-7-20)10-14(15,16)17/h2-3,8H,4-7,10H2,1H3
InChIKeyOWTVKIBPPMSBOG-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.55
Rot. Bonds2

About 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile

2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile (PubChem CID 81281681) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
PubChem CID81281681
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(CC(F)(F)F)CC2)ccc1C#N
InChIInChI=1S/C14H16F3N3/c1-11-8-13(3-2-12(11)9-18)20-6-4-19(5-7-20)10-14(15,16)17/h2-3,8H,4-7,10H2,1H3
InChIKeyOWTVKIBPPMSBOG-UHFFFAOYSA-N
XLogP2.55
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile (CID 81281681) is 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile is Cc1cc(N2CCN(CC(F)(F)F)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
The InChIKey is OWTVKIBPPMSBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-11-8-13(3-2-12(11)9-18)20-6-4-19(5-7-20)10-14(15,16)17/h2-3,8H,4-7,10H2,1H3.
What are the key properties of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 81281681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).