[3,5-bis(trifluoromethyl)phenyl] propanoate

C11H8F6O2 — CID 87351325

IUPAC[3,5-bis(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6O2/c1-2-9(18)19-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h3-5H,2H2,1H3
InChIKeyODNXKSZNHGRXCZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP4.04
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl] propanoate

[3,5-bis(trifluoromethyl)phenyl] propanoate (PubChem CID 87351325) has the molecular formula C11H8F6O2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] propanoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] propanoate
PubChem CID87351325
Molecular FormulaC11H8F6O2
Molecular Weight286.17 g/mol
Exact Mass286.04
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6O2/c1-2-9(18)19-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h3-5H,2H2,1H3
InChIKeyODNXKSZNHGRXCZ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
CID 90070113
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate
CID 118593406
[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate
CID 59148809
[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate
CID 91752056
[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate
CID 102482514
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649
2,6-ditert-butyl-4-propanoyloxybenzoic acid
CID 174389160
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] propanoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] propanoate (CID 87351325) is [3,5-bis(trifluoromethyl)phenyl] propanoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] propanoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] propanoate is CCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] propanoate?
The InChIKey is ODNXKSZNHGRXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2/c1-2-9(18)19-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h3-5H,2H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] propanoate?
[3,5-bis(trifluoromethyl)phenyl] propanoate has a molecular weight of 286.17 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] propanoate is sourced from PubChem (CID 87351325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).