1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone

C12H11F5O2 — CID 171032408

IUPAC1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1cc(C(F)F)c(C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C12H11F5O2/c1-3-19-10-5-8(11(13)14)7(6(2)18)4-9(10)12(15,16)17/h4-5,11H,3H2,1-2H3
InChIKeyFNCAEBNNINFONC-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.24
Rot. Bonds4

About 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone

1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 171032408) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
PubChem CID171032408
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1cc(C(F)F)c(C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C12H11F5O2/c1-3-19-10-5-8(11(13)14)7(6(2)18)4-9(10)12(15,16)17/h4-5,11H,3H2,1-2H3
InChIKeyFNCAEBNNINFONC-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171026594
1-[4-(difluoromethoxy)-2-(difluoromethyl)-5-ethylphenyl]ethanone
CID 171031547
1-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171032554
1-[5-chloro-3-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171002694
1-[3-(difluoromethyl)-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032603
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171028104
1-[4-bromo-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001045
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134618862
1-[2-(difluoromethyl)-5-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032505
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone (CID 171032408) is 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone is CCOc1cc(C(F)F)c(C(C)=O)cc1C(F)(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FNCAEBNNINFONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-3-19-10-5-8(11(13)14)7(6(2)18)4-9(10)12(15,16)17/h4-5,11H,3H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone?
1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 282.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171032408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).