2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone

C12H13F3O2 — CID 82295022

IUPAC2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
SMILESCOc1c(C)cc(C(=O)C(F)(F)F)c(C)c1C
InChIInChI=1S/C12H13F3O2/c1-6-5-9(11(16)12(13,14)15)7(2)8(3)10(6)17-4/h5H,1-4H3
InChIKeyPCLKIRTXXJKEKD-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.37
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone

2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone (PubChem CID 82295022) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
PubChem CID82295022
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
SMILESCOc1c(C)cc(C(=O)C(F)(F)F)c(C)c1C
InChIInChI=1S/C12H13F3O2/c1-6-5-9(11(16)12(13,14)15)7(2)8(3)10(6)17-4/h5H,1-4H3
InChIKeyPCLKIRTXXJKEKD-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2,3,5-trimethylbenzoyl chloride
CID 116924645
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
4-methoxy-N',2,3,5-tetramethylbenzohydrazide
CID 116846887
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
2-methoxy-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82053775
1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone
CID 19821152
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
4-methoxy-2,3,5-trimethyl-N-pyrimidin-2-ylbenzamide
CID 110762901
(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone
CID 116826450
1-(4-methoxy-2,3,5-trimethylphenyl)-2-(propan-2-ylamino)ethanone
CID 96675991
4-amino-1-(4-methoxy-2,3,5-trimethylphenyl)-2-methylbutan-1-one
CID 116916007
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone (CID 82295022) is 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone is COc1c(C)cc(C(=O)C(F)(F)F)c(C)c1C.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone?
The InChIKey is PCLKIRTXXJKEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-6-5-9(11(16)12(13,14)15)7(2)8(3)10(6)17-4/h5H,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone?
2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone has a molecular weight of 246.23 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone is sourced from PubChem (CID 82295022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).