2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile

C13H14F3N — CID 154951898

IUPAC2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile
SMILESCCC(C)(C)c1c(C#N)cccc1C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-4-12(2,3)11-9(8-17)6-5-7-10(11)13(14,15)16/h5-7H,4H2,1-3H3
InChIKeyHRNNXWFLYURQIX-UHFFFAOYSA-N
MW241.26 g/mol
LogP4.26
Rot. Bonds2

About 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile

2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 154951898) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID154951898
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile
SMILESCCC(C)(C)c1c(C#N)cccc1C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-4-12(2,3)11-9(8-17)6-5-7-10(11)13(14,15)16/h5-7H,4H2,1-3H3
InChIKeyHRNNXWFLYURQIX-UHFFFAOYSA-N
XLogP4.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile (CID 154951898) is 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile is CCC(C)(C)c1c(C#N)cccc1C(F)(F)F.
What is the InChIKey of 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is HRNNXWFLYURQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c1-4-12(2,3)11-9(8-17)6-5-7-10(11)13(14,15)16/h5-7H,4H2,1-3H3.
What are the key properties of 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile?
2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 241.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 154951898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).