2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene

C18H26F4O — CID 146437484

IUPAC2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene
SMILESCCC(C)(C)c1ccc(OC(F)(F)C(F)(F)C(C)(C)C)c(C)c1
InChIInChI=1S/C18H26F4O/c1-8-16(6,7)13-9-10-14(12(2)11-13)23-18(21,22)17(19,20)15(3,4)5/h9-11H,8H2,1-7H3
InChIKeyCDURIRUFYYHLSH-UHFFFAOYSA-N
MW334.40 g/mol
LogP6.34
Rot. Bonds5

About 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene

2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene (PubChem CID 146437484) has the molecular formula C18H26F4O and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene
PubChem CID146437484
Molecular FormulaC18H26F4O
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene
SMILESCCC(C)(C)c1ccc(OC(F)(F)C(F)(F)C(C)(C)C)c(C)c1
InChIInChI=1S/C18H26F4O/c1-8-16(6,7)13-9-10-14(12(2)11-13)23-18(21,22)17(19,20)15(3,4)5/h9-11H,8H2,1-7H3
InChIKeyCDURIRUFYYHLSH-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene?
The IUPAC name of 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene (CID 146437484) is 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene?
The canonical SMILES for 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene is CCC(C)(C)c1ccc(OC(F)(F)C(F)(F)C(C)(C)C)c(C)c1.
What is the InChIKey of 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene?
The InChIKey is CDURIRUFYYHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O/c1-8-16(6,7)13-9-10-14(12(2)11-13)23-18(21,22)17(19,20)15(3,4)5/h9-11H,8H2,1-7H3.
What are the key properties of 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene?
2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene has a molecular weight of 334.40 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylbutan-2-yl)-1-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 146437484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).