2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one

C13H14F4O — CID 146009023

IUPAC2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(CC)C(=O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C13H14F4O/c1-3-8(4-2)12(18)9-6-5-7-10(14)11(9)13(15,16)17/h5-8H,3-4H2,1-2H3
InChIKeyBBUNKKRRSMZUHL-UHFFFAOYSA-N
MW262.25 g/mol
LogP4.46
Rot. Bonds4

About 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one

2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 146009023) has the molecular formula C13H14F4O and a molecular weight of 262.25 g/mol. Its IUPAC name is 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID146009023
Molecular FormulaC13H14F4O
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Name2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(CC)C(=O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C13H14F4O/c1-3-8(4-2)12(18)9-6-5-7-10(14)11(9)13(15,16)17/h5-8H,3-4H2,1-2H3
InChIKeyBBUNKKRRSMZUHL-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 86609913
2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 146009003
3-fluoro-N-methyl-2-(trifluoromethyl)benzohydrazide
CID 178112374
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] acetate
CID 146009007
3-(2,3-difluorobenzoyl)pentanenitrile
CID 63668726
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
CID 146009028
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009039
1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one
CID 67667335

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one (CID 146009023) is 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one is CCC(CC)C(=O)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is BBUNKKRRSMZUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O/c1-3-8(4-2)12(18)9-6-5-7-10(14)11(9)13(15,16)17/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one?
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 262.25 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 146009023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).