1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone

C9H4ClF5O2 — CID 143120954

IUPAC1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone
SMILESCC(=O)c1cc(F)c(F)c(OC(F)(F)Cl)c1F
InChIInChI=1S/C9H4ClF5O2/c1-3(16)4-2-5(11)7(13)8(6(4)12)17-9(10,14)15/h2H,1H3
InChIKeySCSSNEQIZRGAPP-UHFFFAOYSA-N
MW274.57 g/mol
LogP3.47
Rot. Bonds3

About 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone

1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone (PubChem CID 143120954) has the molecular formula C9H4ClF5O2 and a molecular weight of 274.57 g/mol. Its IUPAC name is 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone
PubChem CID143120954
Molecular FormulaC9H4ClF5O2
Molecular Weight274.57 g/mol
Exact Mass273.98
IUPAC Name1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone
SMILESCC(=O)c1cc(F)c(F)c(OC(F)(F)Cl)c1F
InChIInChI=1S/C9H4ClF5O2/c1-3(16)4-2-5(11)7(13)8(6(4)12)17-9(10,14)15/h2H,1H3
InChIKeySCSSNEQIZRGAPP-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
CID 21122127
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
1-(4-chloro-2,3,5-trifluorophenyl)ethanone
CID 117112116
2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 139617721
1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
CID 171006054
1,2,4,5-tetrafluoro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 12615516
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
2,4,5-trifluoro-3-(fluoromethoxy)benzamide
CID 86588500
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
1-(3-chloro-5-fluoro-2-hydroxy-4-methoxyphenyl)ethanone
CID 84786410

Frequently Asked Questions

What is the IUPAC name of 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone?
The IUPAC name of 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone (CID 143120954) is 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone?
The canonical SMILES for 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone is CC(=O)c1cc(F)c(F)c(OC(F)(F)Cl)c1F.
What is the InChIKey of 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone?
The InChIKey is SCSSNEQIZRGAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF5O2/c1-3(16)4-2-5(11)7(13)8(6(4)12)17-9(10,14)15/h2H,1H3.
What are the key properties of 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone?
1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone has a molecular weight of 274.57 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 1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone is sourced from PubChem (CID 143120954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).