1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene

C13H17F3O3 — CID 63628931

IUPAC1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene
SMILESCCOC(COc1ccccc1C(F)(F)F)OCC
InChIInChI=1S/C13H17F3O3/c1-3-17-12(18-4-2)9-19-11-8-6-5-7-10(11)13(14,15)16/h5-8,12H,3-4,9H2,1-2H3
InChIKeyBIPAILBNTFVKBQ-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.48
Rot. Bonds7

About 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene

1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene (PubChem CID 63628931) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene
PubChem CID63628931
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene
SMILESCCOC(COc1ccccc1C(F)(F)F)OCC
InChIInChI=1S/C13H17F3O3/c1-3-17-12(18-4-2)9-19-11-8-6-5-7-10(11)13(14,15)16/h5-8,12H,3-4,9H2,1-2H3
InChIKeyBIPAILBNTFVKBQ-UHFFFAOYSA-N
XLogP3.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-(2,2-diethoxyethoxy)benzene
CID 13416777
2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene
CID 166929604
1-(2,2-diethoxyethoxy)-2-iodobenzene
CID 63630107
2-ethoxy-4-[2-(trifluoromethyl)phenoxy]butan-1-amine
CID 55145902
N-methyl-1-[2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 62043196
4,4-dimethyl-1-[2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 117241683
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
4-methyl-1-[2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 117241681
N-ethyl-1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-amine
CID 107506501
(2R)-1-amino-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 30121905
4-methoxy-1-[2-(trifluoromethyl)phenoxy]butan-2-amine
CID 117236717
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene (CID 63628931) is 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene is CCOC(COc1ccccc1C(F)(F)F)OCC.
What is the InChIKey of 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene?
The InChIKey is BIPAILBNTFVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-3-17-12(18-4-2)9-19-11-8-6-5-7-10(11)13(14,15)16/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene?
1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene has a molecular weight of 278.27 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63628931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).