2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene

C11H13F3O — CID 12727423

IUPAC2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(COCC(F)(F)F)c(C)c1
InChIInChI=1S/C11H13F3O/c1-8-3-4-10(9(2)5-8)6-15-7-11(12,13)14/h3-5H,6-7H2,1-2H3
InChIKeyFMTBAEHHARHNIO-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.38
Rot. Bonds3

About 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene

2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 12727423) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID12727423
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(COCC(F)(F)F)c(C)c1
InChIInChI=1S/C11H13F3O/c1-8-3-4-10(9(2)5-8)6-15-7-11(12,13)14/h3-5H,6-7H2,1-2H3
InChIKeyFMTBAEHHARHNIO-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene (CID 12727423) is 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene is Cc1ccc(COCC(F)(F)F)c(C)c1.
What is the InChIKey of 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is FMTBAEHHARHNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-8-3-4-10(9(2)5-8)6-15-7-11(12,13)14/h3-5H,6-7H2,1-2H3.
What are the key properties of 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene?
2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 218.22 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 12727423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).