1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene

C25H38F6O4 — CID 175618244

IUPAC1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene
SMILESCCc1cc(OC(OCC(F)(F)F)C(C)(C)C)c(C(C)C)c(OC(OCC(F)(F)F)C(C)(C)C)c1
InChIInChI=1S/C25H38F6O4/c1-10-16-11-17(34-20(22(4,5)6)32-13-24(26,27)28)19(15(2)3)18(12-16)35-21(23(7,8)9)33-14-25(29,30)31/h11-12,15,20-21H,10,13-14H2,1-9H3
InChIKeyAMVNFEHIDUZBFO-UHFFFAOYSA-N
MW516.56 g/mol
LogP8.03
Rot. Bonds10

About 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene

1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene (PubChem CID 175618244) has the molecular formula C25H38F6O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene
PubChem CID175618244
Molecular FormulaC25H38F6O4
Molecular Weight516.56 g/mol
Exact Mass516.27
IUPAC Name1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene
SMILESCCc1cc(OC(OCC(F)(F)F)C(C)(C)C)c(C(C)C)c(OC(OCC(F)(F)F)C(C)(C)C)c1
InChIInChI=1S/C25H38F6O4/c1-10-16-11-17(34-20(22(4,5)6)32-13-24(26,27)28)19(15(2)3)18(12-16)35-21(23(7,8)9)33-14-25(29,30)31/h11-12,15,20-21H,10,13-14H2,1-9H3
InChIKeyAMVNFEHIDUZBFO-UHFFFAOYSA-N
XLogP8.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene?
The IUPAC name of 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene (CID 175618244) is 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene?
The canonical SMILES for 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene is CCc1cc(OC(OCC(F)(F)F)C(C)(C)C)c(C(C)C)c(OC(OCC(F)(F)F)C(C)(C)C)c1.
What is the InChIKey of 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene?
The InChIKey is AMVNFEHIDUZBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F6O4/c1-10-16-11-17(34-20(22(4,5)6)32-13-24(26,27)28)19(15(2)3)18(12-16)35-21(23(7,8)9)33-14-25(29,30)31/h11-12,15,20-21H,10,13-14H2,1-9H3.
What are the key properties of 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene?
1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene has a molecular weight of 516.56 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propoxy]-5-ethyl-2-propan-2-ylbenzene is sourced from PubChem (CID 175618244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).