1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone

C10H8ClF3O2 — CID 171009846

IUPAC1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)cc1OC(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5-3-9(16-10(12,13)14)7(6(2)15)4-8(5)11/h3-4H,1-2H3
InChIKeyGCAONBRWDUYHJC-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.75
Rot. Bonds2

About 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone

1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171009846) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
PubChem CID171009846
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)cc1OC(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5-3-9(16-10(12,13)14)7(6(2)15)4-8(5)11/h3-4H,1-2H3
InChIKeyGCAONBRWDUYHJC-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858
1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
CID 171009086
1-[2-bromo-4-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171032832
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757
1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
CID 171006054
1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
1-[4-chloro-2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 171006406
1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171000680
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772
1-[4-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 167069993
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone (CID 171009846) is 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cc(Cl)c(C)cc1OC(F)(F)F.
What is the InChIKey of 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is GCAONBRWDUYHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-5-3-9(16-10(12,13)14)7(6(2)15)4-8(5)11/h3-4H,1-2H3.
What are the key properties of 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone?
1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 252.62 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171009846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).