1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone

C9H5F5O2 — CID 171006054

IUPAC1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OC(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H5F5O2/c1-4(15)5-2-8(16-9(12,13)14)7(11)3-6(5)10/h2-3H,1H3
InChIKeyAOXPJWRFSHMWQH-UHFFFAOYSA-N
MW240.13 g/mol
LogP3.07
Rot. Bonds2

About 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone

1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171006054) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID171006054
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OC(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H5F5O2/c1-4(15)5-2-8(16-9(12,13)14)7(11)3-6(5)10/h2-3H,1H3
InChIKeyAOXPJWRFSHMWQH-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
1-(2,4-difluoro-5-methoxyphenyl)ethanone
CID 117280345
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772
1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
CID 171009846
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
1-[4-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 167069993
1-[2-bromo-4-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171032832
1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171000680
1-[4-ethyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170909582
4-acetyl-3-(trifluoromethoxy)benzaldehyde
CID 170909674
1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
CID 171009086
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone (CID 171006054) is 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cc(OC(F)(F)F)c(F)cc1F.
What is the InChIKey of 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is AOXPJWRFSHMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c1-4(15)5-2-8(16-9(12,13)14)7(11)3-6(5)10/h2-3H,1H3.
What are the key properties of 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone?
1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 240.13 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171006054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).