benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate

C17H15F3O3 — CID 138500834

IUPACbenzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCC(C(=O)OCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3/c1-12(16(21)22-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)23-17(18,19)20/h2-10,12H,11H2,1H3
InChIKeyLMRQYEUGJGKIJE-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.43
Rot. Bonds5

About benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate

benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 138500834) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID138500834
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Namebenzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCC(C(=O)OCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3/c1-12(16(21)22-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)23-17(18,19)20/h2-10,12H,11H2,1H3
InChIKeyLMRQYEUGJGKIJE-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid
CID 142632550
benzyl 2-[2-fluoro-6-propan-2-yl-3-(trifluoromethoxy)phenyl]propanoate
CID 134398028
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate
CID 118515350
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate (CID 138500834) is benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate is CC(C(=O)OCc1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is LMRQYEUGJGKIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-12(16(21)22-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)23-17(18,19)20/h2-10,12H,11H2,1H3.
What are the key properties of benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate?
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 324.30 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 138500834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).