2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one

C16H14F4O2 — CID 67364909

IUPAC2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one
SMILESO=C1CCCCC=C1CC(=O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C16H14F4O2/c17-12-7-4-6-11(15(12)16(18,19)20)14(22)9-10-5-2-1-3-8-13(10)21/h4-7H,1-3,8-9H2
InChIKeyYQYBYTPRPVEUQI-UHFFFAOYSA-N
MW314.28 g/mol
LogP4.49
Rot. Bonds3

About 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one

2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one (PubChem CID 67364909) has the molecular formula C16H14F4O2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one
PubChem CID67364909
Molecular FormulaC16H14F4O2
Molecular Weight314.28 g/mol
Exact Mass314.09
IUPAC Name2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one
SMILESO=C1CCCCC=C1CC(=O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C16H14F4O2/c17-12-7-4-6-11(15(12)16(18,19)20)14(22)9-10-5-2-1-3-8-13(10)21/h4-7H,1-3,8-9H2
InChIKeyYQYBYTPRPVEUQI-UHFFFAOYSA-N
XLogP4.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862183
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009039
[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] acetate
CID 146009007
2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 86609913
2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 146009003
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one
CID 67365765
3-fluoro-N-methyl-2-(trifluoromethyl)benzohydrazide
CID 178112374
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
CID 146009000
cyclohexen-1-yl-(2,6-difluorophenyl)methanone
CID 62078294

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one?
The IUPAC name of 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one (CID 67364909) is 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one.
What is the SMILES notation for 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one?
The canonical SMILES for 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one is O=C1CCCCC=C1CC(=O)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one?
The InChIKey is YQYBYTPRPVEUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4O2/c17-12-7-4-6-11(15(12)16(18,19)20)14(22)9-10-5-2-1-3-8-13(10)21/h4-7H,1-3,8-9H2.
What are the key properties of 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one?
2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one has a molecular weight of 314.28 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]cyclohept-2-en-1-one is sourced from PubChem (CID 67364909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).