2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane

C15H18F6O — CID 158693133

IUPAC2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane
SMILESC1CCOC1.CC(C)(C)c1c(F)cc(F)c(C(F)(F)F)c1F
InChIInChI=1S/C11H10F6.C4H8O/c1-10(2,3)7-5(12)4-6(13)8(9(7)14)11(15,16)17;1-2-4-5-3-1/h4H,1-3H3;1-4H2
InChIKeyIGPIUSFKOFUURC-UHFFFAOYSA-N
MW328.30 g/mol
LogP5.22
Rot. Bonds

About 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane

2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane (PubChem CID 158693133) has the molecular formula C15H18F6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane.

Molecular Properties

Compound Name2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane
PubChem CID158693133
Molecular FormulaC15H18F6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane
SMILESC1CCOC1.CC(C)(C)c1c(F)cc(F)c(C(F)(F)F)c1F
InChIInChI=1S/C11H10F6.C4H8O/c1-10(2,3)7-5(12)4-6(13)8(9(7)14)11(15,16)17;1-2-4-5-3-1/h4H,1-3H3;1-4H2
InChIKeyIGPIUSFKOFUURC-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane?
The IUPAC name of 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane (CID 158693133) is 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane.
What is the SMILES notation for 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane?
The canonical SMILES for 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane is C1CCOC1.CC(C)(C)c1c(F)cc(F)c(C(F)(F)F)c1F.
What is the InChIKey of 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane?
The InChIKey is IGPIUSFKOFUURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6.C4H8O/c1-10(2,3)7-5(12)4-6(13)8(9(7)14)11(15,16)17;1-2-4-5-3-1/h4H,1-3H3;1-4H2.
What are the key properties of 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane?
2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane has a molecular weight of 328.30 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3,5-trifluoro-4-(trifluoromethyl)benzene;oxolane is sourced from PubChem (CID 158693133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).