3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane

C28H40F3N — CID 178004660

IUPAC3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane
SMILESCC.CC(C)c1cc(C#N)cc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C13H17F3.C13H17N.C2H6/c1-8(2)10-5-6-12(13(14,15)16)11(7-10)9(3)4;1-9(2)12-5-11(8-14)6-13(7-12)10(3)4;1-2/h5-9H,1-4H3;5-7,9-10H,1-4H3;1-2H3
InChIKeyUFKQYUNLBSPOAC-UHFFFAOYSA-N
MW447.63 g/mol
LogP9.78
Rot. Bonds4

About 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane

3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane (PubChem CID 178004660) has the molecular formula C28H40F3N and a molecular weight of 447.63 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane.

Molecular Properties

Compound Name3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane
PubChem CID178004660
Molecular FormulaC28H40F3N
Molecular Weight447.63 g/mol
Exact Mass447.31
IUPAC Name3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane
SMILESCC.CC(C)c1cc(C#N)cc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C13H17F3.C13H17N.C2H6/c1-8(2)10-5-6-12(13(14,15)16)11(7-10)9(3)4;1-9(2)12-5-11(8-14)6-13(7-12)10(3)4;1-2/h5-9H,1-4H3;5-7,9-10H,1-4H3;1-2H3
InChIKeyUFKQYUNLBSPOAC-UHFFFAOYSA-N
XLogP9.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane?
The IUPAC name of 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane (CID 178004660) is 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane.
What is the SMILES notation for 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane?
The canonical SMILES for 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane is CC.CC(C)c1cc(C#N)cc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)c(C(C)C)c1.
What is the InChIKey of 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane?
The InChIKey is UFKQYUNLBSPOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3.C13H17N.C2H6/c1-8(2)10-5-6-12(13(14,15)16)11(7-10)9(3)4;1-9(2)12-5-11(8-14)6-13(7-12)10(3)4;1-2/h5-9H,1-4H3;5-7,9-10H,1-4H3;1-2H3.
What are the key properties of 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane?
3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane has a molecular weight of 447.63 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane is sourced from PubChem (CID 178004660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).