4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene

C17H25F3 — CID 168747742

IUPAC4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)CCc1ccc(C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H25F3/c1-15(2,3)10-9-12-7-8-13(16(4,5)6)11-14(12)17(18,19)20/h7-8,11H,9-10H2,1-6H3
InChIKeyFZFSMYGEINYYBN-UHFFFAOYSA-N
MW286.38 g/mol
LogP5.98
Rot. Bonds2

About 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene

4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene (PubChem CID 168747742) has the molecular formula C17H25F3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
PubChem CID168747742
Molecular FormulaC17H25F3
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)CCc1ccc(C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H25F3/c1-15(2,3)10-9-12-7-8-13(16(4,5)6)11-14(12)17(18,19)20/h7-8,11H,9-10H2,1-6H3
InChIKeyFZFSMYGEINYYBN-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.38
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene (CID 168747742) is 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene is CC(C)(C)CCc1ccc(C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
The InChIKey is FZFSMYGEINYYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3/c1-15(2,3)10-9-12-7-8-13(16(4,5)6)11-14(12)17(18,19)20/h7-8,11H,9-10H2,1-6H3.
What are the key properties of 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene?
4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene has a molecular weight of 286.38 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 168747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).