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

C13H15F3O2 — CID 46850453

IUPACethyl 4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-2-18-12(17)5-3-4-10-6-8-11(9-7-10)13(14,15)16/h6-9H,2-5H2,1H3
InChIKeyOEAATQQSWHTSAW-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.59
Rot. Bonds5

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

ethyl 4-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 46850453) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID46850453
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Nameethyl 4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-2-18-12(17)5-3-4-10-6-8-11(9-7-10)13(14,15)16/h6-9H,2-5H2,1H3
InChIKeyOEAATQQSWHTSAW-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl valerate
CID 81964
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]butanoate (CID 46850453) is ethyl 4-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)phenyl]butanoate is CCOC(=O)CCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is OEAATQQSWHTSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-2-18-12(17)5-3-4-10-6-8-11(9-7-10)13(14,15)16/h6-9H,2-5H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)phenyl]butanoate?
ethyl 4-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 260.25 g/mol, XLogP of 3.59, 5 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]butanoate is sourced from PubChem (CID 46850453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).