ethyl 4-[4-(trifluoromethyl)phenyl]benzoate

C16H13F3O2 — CID 54762425

IUPACethyl 4-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2/c1-2-21-15(20)13-5-3-11(4-6-13)12-7-9-14(10-8-12)16(17,18)19/h3-10H,2H2,1H3
InChIKeySNUNHOYYQWPHJO-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.55
Rot. Bonds3

About ethyl 4-[4-(trifluoromethyl)phenyl]benzoate

ethyl 4-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 54762425) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID54762425
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Nameethyl 4-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2/c1-2-21-15(20)13-5-3-11(4-6-13)12-7-9-14(10-8-12)16(17,18)19/h3-10H,2H2,1H3
InChIKeySNUNHOYYQWPHJO-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]benzoate (CID 54762425) is ethyl 4-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is SNUNHOYYQWPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-2-21-15(20)13-5-3-11(4-6-13)12-7-9-14(10-8-12)16(17,18)19/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)phenyl]benzoate?
ethyl 4-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 294.27 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 54762425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).