1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone

C9H5F5O2 — CID 171005731

IUPAC1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(F)c(F)c1OC(F)(F)F
InChIInChI=1S/C9H5F5O2/c1-4(15)5-2-3-6(10)7(11)8(5)16-9(12,13)14/h2-3H,1H3
InChIKeyZZVZIBAUBSTSHP-UHFFFAOYSA-N
MW240.13 g/mol
LogP3.07
Rot. Bonds2

About 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone

1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171005731) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
PubChem CID171005731
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(F)c(F)c1OC(F)(F)F
InChIInChI=1S/C9H5F5O2/c1-4(15)5-2-3-6(10)7(11)8(5)16-9(12,13)14/h2-3H,1H3
InChIKeyZZVZIBAUBSTSHP-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-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171001252
3-acetyl-2-(trifluoromethoxy)benzoic acid
CID 174762676
1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone
CID 170997627
4-acetyl-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000276
(2,3,6-trifluorophenyl) acetate
CID 23297688
3-amino-4-fluoro-2-(trifluoromethoxy)benzamide
CID 131344959
1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone
CID 176614285
1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone
CID 143120954
1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
CID 171006054
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772
1-[4-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 167069993
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone (CID 171005731) is 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1ccc(F)c(F)c1OC(F)(F)F.
What is the InChIKey of 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ZZVZIBAUBSTSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c1-4(15)5-2-3-6(10)7(11)8(5)16-9(12,13)14/h2-3H,1H3.
What are the key properties of 1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone?
1-[3,4-difluoro-2-(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-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171005731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).