2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane

C23H27F3O2 — CID 58525120

IUPAC2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane
SMILESCC(C)(C)c1ccc(-c2ccc(COC3CCCCO3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F3O2/c1-22(2,3)18-11-12-19(20(14-18)23(24,25)26)17-9-7-16(8-10-17)15-28-21-6-4-5-13-27-21/h7-12,14,21H,4-6,13,15H2,1-3H3
InChIKeyPGLMWRKSZPSSMX-UHFFFAOYSA-N
MW392.46 g/mol
LogP6.71
Rot. Bonds4

About 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane

2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane (PubChem CID 58525120) has the molecular formula C23H27F3O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane
PubChem CID58525120
Molecular FormulaC23H27F3O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane
SMILESCC(C)(C)c1ccc(-c2ccc(COC3CCCCO3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F3O2/c1-22(2,3)18-11-12-19(20(14-18)23(24,25)26)17-9-7-16(8-10-17)15-28-21-6-4-5-13-27-21/h7-12,14,21H,4-6,13,15H2,1-3H3
InChIKeyPGLMWRKSZPSSMX-UHFFFAOYSA-N
XLogP6.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Naphthalene, 7-(diethoxymethyl)-1,2,3,4-tetrahydro-1,1,2,4,4-pentamethyl-
CID 19912838
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
8-(Naphthalen-2-yl)-7,9-dioxaspiro[4.5]decane
CID 282465
3DxtFB
CID 118634225
2DxtFB
CID 118634230
3DxteFB
CID 118640020
2-(Naphthalen-2-yl)-1,3-dioxane
CID 297642
8-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-8-phenyl-1,4-dioxaspiro[4.5]decane
CID 10183920
[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol
CID 18419710
Orthobenzoic acid, p-(trifluoromethyl)-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175733
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
2-[[4-(Difluoromethyl)phenyl]methoxy]oxane
CID 89814366

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane?
The IUPAC name of 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane (CID 58525120) is 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane.
What is the SMILES notation for 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane?
The canonical SMILES for 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane is CC(C)(C)c1ccc(-c2ccc(COC3CCCCO3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane?
The InChIKey is PGLMWRKSZPSSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O2/c1-22(2,3)18-11-12-19(20(14-18)23(24,25)26)17-9-7-16(8-10-17)15-28-21-6-4-5-13-27-21/h7-12,14,21H,4-6,13,15H2,1-3H3.
What are the key properties of 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane?
2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane has a molecular weight of 392.46 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]phenyl]methoxy]oxane is sourced from PubChem (CID 58525120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).