[3-[2-(trifluoromethyl)phenyl]phenyl] propanoate

C16H13F3O2 — CID 142465183

IUPAC[3-[2-(trifluoromethyl)phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2/c1-2-15(20)21-12-7-5-6-11(10-12)13-8-3-4-9-14(13)16(17,18)19/h3-10H,2H2,1H3
InChIKeyXUBKVNOCAMVNJE-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.69
Rot. Bonds3

About [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate

[3-[2-(trifluoromethyl)phenyl]phenyl] propanoate (PubChem CID 142465183) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[2-(trifluoromethyl)phenyl]phenyl] propanoate
PubChem CID142465183
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name[3-[2-(trifluoromethyl)phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2/c1-2-15(20)21-12-7-5-6-11(10-12)13-8-3-4-9-14(13)16(17,18)19/h3-10H,2H2,1H3
InChIKeyXUBKVNOCAMVNJE-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.69
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

Cyclofenil
CID 2898
Carvacryl acetate
CID 80792
Thymol acetate
CID 68252
Diethylstilbestrol Dipropionate
CID 657220
Cresatin
CID 67406
1-Naphthyl acetate
CID 13247
bisphenol A dimethacrylate
CID 76739
3-Tolyl phenylacetate
CID 67146
4,4'-(1,2-Diethylethylene)diphenyl dipropionate
CID 107342
Dienestrol diacetate
CID 5805243
2-Naphthyl acetate
CID 73709
Phenol, 4,4'-(1-methylethylidene)bis-, 1,1'-diacetate
CID 82437

Frequently Asked Questions

What is the IUPAC name of [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate?
The IUPAC name of [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate (CID 142465183) is [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate.
What is the SMILES notation for [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate?
The canonical SMILES for [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate is CCC(=O)Oc1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate?
The InChIKey is XUBKVNOCAMVNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-2-15(20)21-12-7-5-6-11(10-12)13-8-3-4-9-14(13)16(17,18)19/h3-10H,2H2,1H3.
What are the key properties of [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate?
[3-[2-(trifluoromethyl)phenyl]phenyl] propanoate has a molecular weight of 294.27 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(trifluoromethyl)phenyl]phenyl] propanoate is sourced from PubChem (CID 142465183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).