1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene

C16H20F6O2 — CID 118217418

IUPAC1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene
SMILESCOc1ccc(C)cc1COC(C(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O2/c1-10-6-7-12(23-5)11(8-10)9-24-14(13(2,3)4,15(17,18)19)16(20,21)22/h6-8H,9H2,1-5H3
InChIKeySBJNUWRVDFUUKI-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.43
Rot. Bonds4

About 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene

1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene (PubChem CID 118217418) has the molecular formula C16H20F6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene
PubChem CID118217418
Molecular FormulaC16H20F6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene
SMILESCOc1ccc(C)cc1COC(C(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O2/c1-10-6-7-12(23-5)11(8-10)9-24-14(13(2,3)4,15(17,18)19)16(20,21)22/h6-8H,9H2,1-5H3
InChIKeySBJNUWRVDFUUKI-UHFFFAOYSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene?
The IUPAC name of 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene (CID 118217418) is 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene is COc1ccc(C)cc1COC(C(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene?
The InChIKey is SBJNUWRVDFUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O2/c1-10-6-7-12(23-5)11(8-10)9-24-14(13(2,3)4,15(17,18)19)16(20,21)22/h6-8H,9H2,1-5H3.
What are the key properties of 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene?
1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene has a molecular weight of 358.32 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-2-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118217418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).