5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile

C14H16F3N3 — CID 82994397

IUPAC5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(c2ccc(C(F)(F)F)c(C#N)c2)CCN1
InChIInChI=1S/C14H16F3N3/c1-13(2)9-20(6-5-19-13)11-3-4-12(14(15,16)17)10(7-11)8-18/h3-4,7,19H,5-6,9H2,1-2H3
InChIKeyJMSCYFQVSOSLOX-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.77
Rot. Bonds1

About 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile

5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 82994397) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID82994397
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(c2ccc(C(F)(F)F)c(C#N)c2)CCN1
InChIInChI=1S/C14H16F3N3/c1-13(2)9-20(6-5-19-13)11-3-4-12(14(15,16)17)10(7-11)8-18/h3-4,7,19H,5-6,9H2,1-2H3
InChIKeyJMSCYFQVSOSLOX-UHFFFAOYSA-N
XLogP2.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 82994397) is 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile is CC1(C)CN(c2ccc(C(F)(F)F)c(C#N)c2)CCN1.
What is the InChIKey of 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JMSCYFQVSOSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-13(2)9-20(6-5-19-13)11-3-4-12(14(15,16)17)10(7-11)8-18/h3-4,7,19H,5-6,9H2,1-2H3.
What are the key properties of 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile?
5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 82994397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).