1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C15H21F3O2 — CID 64765867

IUPAC1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCC(C)(C)c1ccc(OCCCOCC(F)(F)F)cc1
InChIInChI=1S/C15H21F3O2/c1-14(2,3)12-5-7-13(8-6-12)20-10-4-9-19-11-15(16,17)18/h5-8H,4,9-11H2,1-3H3
InChIKeyIQVOXEWKDZATDB-UHFFFAOYSA-N
MW290.33 g/mol
LogP4.33
Rot. Bonds6

About 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 64765867) has the molecular formula C15H21F3O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID64765867
Molecular FormulaC15H21F3O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCC(C)(C)c1ccc(OCCCOCC(F)(F)F)cc1
InChIInChI=1S/C15H21F3O2/c1-14(2,3)12-5-7-13(8-6-12)20-10-4-9-19-11-15(16,17)18/h5-8H,4,9-11H2,1-3H3
InChIKeyIQVOXEWKDZATDB-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 64766053
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 61491408
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-ol
CID 115495880
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492242
N-methyl-1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
CID 115494634
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
CID 58891754
CID 58891754
1-tert-butyl-4-[2-(2-chloroethoxy)ethoxy]benzene
CID 63665426
4-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 43365871
[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
CID 65203771

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 64765867) is 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is CC(C)(C)c1ccc(OCCCOCC(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is IQVOXEWKDZATDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2/c1-14(2,3)12-5-7-13(8-6-12)20-10-4-9-19-11-15(16,17)18/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 290.33 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 64765867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).