ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate

C13H15F3O2 — CID 122229136

IUPACethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-18-12(17)8-9(2)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyJEAMYZSEZSJQQL-VIFPVBQESA-N
MW260.25 g/mol
LogP3.76
Rot. Bonds4

About ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate

ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 122229136) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID122229136
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Nameethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-18-12(17)8-9(2)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyJEAMYZSEZSJQQL-VIFPVBQESA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ibuprofen, Sodium Salt
CID 5338317
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate (CID 122229136) is ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate is CCOC(=O)C[C@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is JEAMYZSEZSJQQL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-18-12(17)8-9(2)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate?
ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 260.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 122229136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).