1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone

C16H12F4O2 — CID 112778164

IUPAC1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
SMILESCc1ccc(C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1
InChIInChI=1S/C16H12F4O2/c1-8-3-4-10(9(2)5-8)13(21)7-22-16-14(19)11(17)6-12(18)15(16)20/h3-6H,7H2,1-2H3
InChIKeyCMZUHAKBPFVSQJ-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.12
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone

1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone (PubChem CID 112778164) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
PubChem CID112778164
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
SMILESCc1ccc(C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1
InChIInChI=1S/C16H12F4O2/c1-8-3-4-10(9(2)5-8)13(21)7-22-16-14(19)11(17)6-12(18)15(16)20/h3-6H,7H2,1-2H3
InChIKeyCMZUHAKBPFVSQJ-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-difluorophenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 63269744
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
1-(2,4-dimethylphenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413909
1-(2,4-dimethylphenyl)-2-(4-iodophenoxy)ethanone
CID 60626805
1-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methoxy]ethanone
CID 63936552
2-(2,2-difluoroethoxy)-1-(2,4-dimethylphenyl)ethanone
CID 82006063
1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480
1-(2,4-dimethylphenyl)-2-(4-phenoxyphenoxy)ethanone
CID 2462834
2-(2-aminophenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 46307357
1-(2,4-dimethylphenyl)-2-(3-ethoxyphenoxy)ethanone
CID 62338468
1-(4-methylphenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 63566170
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone (CID 112778164) is 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone is Cc1ccc(C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
The InChIKey is CMZUHAKBPFVSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c1-8-3-4-10(9(2)5-8)13(21)7-22-16-14(19)11(17)6-12(18)15(16)20/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone has a molecular weight of 312.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone is sourced from PubChem (CID 112778164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).