4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene

C23H29F3O — CID 126626598

IUPAC4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene
SMILESCc1ccc(C(C)(C)C)cc1OCCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29F3O/c1-16-7-8-19(21(2,3)4)15-20(16)27-14-13-22(5,6)17-9-11-18(12-10-17)23(24,25)26/h7-12,15H,13-14H2,1-6H3
InChIKeyNCESKOQYFMFOEP-UHFFFAOYSA-N
MW378.48 g/mol
LogP7.06
Rot. Bonds5

About 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene

4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene (PubChem CID 126626598) has the molecular formula C23H29F3O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene
PubChem CID126626598
Molecular FormulaC23H29F3O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene
SMILESCc1ccc(C(C)(C)C)cc1OCCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29F3O/c1-16-7-8-19(21(2,3)4)15-20(16)27-14-13-22(5,6)17-9-11-18(12-10-17)23(24,25)26/h7-12,15H,13-14H2,1-6H3
InChIKeyNCESKOQYFMFOEP-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene?
The IUPAC name of 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene (CID 126626598) is 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene?
The canonical SMILES for 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene is Cc1ccc(C(C)(C)C)cc1OCCC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene?
The InChIKey is NCESKOQYFMFOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O/c1-16-7-8-19(21(2,3)4)15-20(16)27-14-13-22(5,6)17-9-11-18(12-10-17)23(24,25)26/h7-12,15H,13-14H2,1-6H3.
What are the key properties of 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene?
4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene has a molecular weight of 378.48 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butoxy]benzene is sourced from PubChem (CID 126626598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).