4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane

C37H55F3O2 — CID 160602599

IUPAC4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane
SMILESC.CCc1cc(C(C)(C)C)ccc1C.COc1ccc(C(C)(C)C)c(C(F)(F)F)c1.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20.C12H15F3O.C11H16O.CH4/c1-6-11-9-12(13(3,4)5)8-7-10(11)2;1-11(2,3)9-6-5-8(16-4)7-10(9)12(13,14)15;1-11(2,3)9-5-7-10(12-4)8-6-9;/h7-9H,6H2,1-5H3;5-7H,1-4H3;5-8H,1-4H3;1H4
InChIKeyREMBOKCLNNFPNB-UHFFFAOYSA-N
MW588.84 g/mol
LogP11.50
Rot. Bonds3

About 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane

4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane (PubChem CID 160602599) has the molecular formula C37H55F3O2 and a molecular weight of 588.84 g/mol. Its IUPAC name is 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane.

Molecular Properties

Compound Name4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane
PubChem CID160602599
Molecular FormulaC37H55F3O2
Molecular Weight588.84 g/mol
Exact Mass588.42
IUPAC Name4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane
SMILESC.CCc1cc(C(C)(C)C)ccc1C.COc1ccc(C(C)(C)C)c(C(F)(F)F)c1.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20.C12H15F3O.C11H16O.CH4/c1-6-11-9-12(13(3,4)5)8-7-10(11)2;1-11(2,3)9-6-5-8(16-4)7-10(9)12(13,14)15;1-11(2,3)9-5-7-10(12-4)8-6-9;/h7-9H,6H2,1-5H3;5-7H,1-4H3;5-8H,1-4H3;1H4
InChIKeyREMBOKCLNNFPNB-UHFFFAOYSA-N
XLogP11.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-methoxy-1-methylbenzene;hydrofluoride
CID 157336845
butane;ethane;2-ethyl-4-methoxy-1-methylbenzene
CID 178178141
2-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-amine
CID 117337731
1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene
CID 20605028
2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde
CID 87516080
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
4-tert-butyl-2-methoxy-1-(trifluoromethyl)benzene
CID 70832667
[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol
CID 162580315
(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol
CID 125449632
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
2-ethylsulfanyl-4-methoxy-1-(trifluoromethyl)benzene
CID 91876148
CID 102373172
CID 102373172

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane?
The IUPAC name of 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane (CID 160602599) is 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane.
What is the SMILES notation for 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane?
The canonical SMILES for 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane is C.CCc1cc(C(C)(C)C)ccc1C.COc1ccc(C(C)(C)C)c(C(F)(F)F)c1.COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane?
The InChIKey is REMBOKCLNNFPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C12H15F3O.C11H16O.CH4/c1-6-11-9-12(13(3,4)5)8-7-10(11)2;1-11(2,3)9-6-5-8(16-4)7-10(9)12(13,14)15;1-11(2,3)9-5-7-10(12-4)8-6-9;/h7-9H,6H2,1-5H3;5-7H,1-4H3;5-8H,1-4H3;1H4.
What are the key properties of 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane?
4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane has a molecular weight of 588.84 g/mol, XLogP of 11.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane is sourced from PubChem (CID 160602599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).