[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate

C12H12F4O2 — CID 121016179

IUPAC[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-7(2)11(17)18-10(12(14,15)16)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3
InChIKeyKSYYSOHPZBNHJO-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.63
Rot. Bonds3

About [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate

[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate (PubChem CID 121016179) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate
PubChem CID121016179
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-7(2)11(17)18-10(12(14,15)16)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3
InChIKeyKSYYSOHPZBNHJO-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)ethyl carbamate
CID 174605012
4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
CID 146050157
bromo 2-(3-fluorophenyl)propanoate
CID 174735540
[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
CID 102527311
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
[bromo-(3-fluorophenyl)methyl] acetate
CID 174595381
methyl 2-aminooxy-2-(3-fluorophenyl)acetate
CID 105451939
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
2-amino-3,3,3-trifluoro-N-[1-(3-fluorophenyl)ethyl]-2-methylpropanamide
CID 79805972
[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate
CID 169224463
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
fluoro 2-fluoro-2-(3-fluorophenyl)acetate
CID 174649887

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate?
The IUPAC name of [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate (CID 121016179) is [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate?
The canonical SMILES for [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate is CC(C)C(=O)OC(c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate?
The InChIKey is KSYYSOHPZBNHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-7(2)11(17)18-10(12(14,15)16)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3.
What are the key properties of [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate?
[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate has a molecular weight of 264.22 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate is sourced from PubChem (CID 121016179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).