2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride

C12H12ClF3O2 — CID 134821286

IUPAC2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride
SMILESCOC(C(=O)Cl)(c1ccc(C)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H12ClF3O2/c1-7-4-5-9(6-8(7)2)11(18-3,10(13)17)12(14,15)16/h4-6H,1-3H3
InChIKeyIKXWWEXBCJGAFH-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.47
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride

2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride (PubChem CID 134821286) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride
PubChem CID134821286
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride
SMILESCOC(C(=O)Cl)(c1ccc(C)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H12ClF3O2/c1-7-4-5-9(6-8(7)2)11(18-3,10(13)17)12(14,15)16/h4-6H,1-3H3
InChIKeyIKXWWEXBCJGAFH-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoic acid
CID 84738628
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
4-[1-(3,4-dimethylphenyl)-1,2,2,3,3,3-hexafluoropropyl]-1,2-dimethylbenzene
CID 57319758
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoro-3-(fluoromethyl)but-3-en-2-yl]-1,2-dimethylbenzene
CID 59937269
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol
CID 161235040

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride?
The IUPAC name of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride (CID 134821286) is 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride is COC(C(=O)Cl)(c1ccc(C)c(C)c1)C(F)(F)F.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride?
The InChIKey is IKXWWEXBCJGAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-7-4-5-9(6-8(7)2)11(18-3,10(13)17)12(14,15)16/h4-6H,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride?
2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride has a molecular weight of 280.67 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl chloride is sourced from PubChem (CID 134821286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).