benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate

C17H15F3O3 — CID 145346373

IUPACbenzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C17H15F3O3/c18-17(19,20)23-15-9-6-13(7-10-15)8-11-16(21)22-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2
InChIKeyQUHHHZBHPFOMMS-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.26
Rot. Bonds6

About benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate

benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 145346373) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID145346373
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Namebenzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C17H15F3O3/c18-17(19,20)23-15-9-6-13(7-10-15)8-11-16(21)22-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2
InChIKeyQUHHHZBHPFOMMS-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azane;benzyl 3-phenylpropanoate
CID 175136325
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-phenylpropanoate
CID 7958308
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate
CID 175330261
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate (CID 145346373) is benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate is O=C(CCc1ccc(OC(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is QUHHHZBHPFOMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c18-17(19,20)23-15-9-6-13(7-10-15)8-11-16(21)22-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2.
What are the key properties of benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate?
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 324.30 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 145346373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).