benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate

C20H20F4O3 — CID 134398028

IUPACbenzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate
SMILESCC(C)c1ccc(OC(F)(F)F)c(F)c1C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20F4O3/c1-12(2)15-9-10-16(27-20(22,23)24)18(21)17(15)13(3)19(25)26-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
InChIKeyAKOLVQFQOIJDKN-UHFFFAOYSA-N
MW384.37 g/mol
LogP5.69
Rot. Bonds6

About benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate

benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134398028) has the molecular formula C20H20F4O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate
PubChem CID134398028
Molecular FormulaC20H20F4O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Namebenzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate
SMILESCC(C)c1ccc(OC(F)(F)F)c(F)c1C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20F4O3/c1-12(2)15-9-10-16(27-20(22,23)24)18(21)17(15)13(3)19(25)26-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
InChIKeyAKOLVQFQOIJDKN-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
benzyl (2S)-2-aminopropanoate
CID 726858
dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519
benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate
CID 118515350
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate
CID 44557665
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate
CID 142986567
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 3-hydroxybutanoate
CID 562226

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate (CID 134398028) is benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate is CC(C)c1ccc(OC(F)(F)F)c(F)c1C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is AKOLVQFQOIJDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O3/c1-12(2)15-9-10-16(27-20(22,23)24)18(21)17(15)13(3)19(25)26-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3.
What are the key properties of benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate?
benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 384.37 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134398028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).