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

C14H17F3O2 — CID 66337801

IUPACtert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-9(12(18)19-13(2,3)4)10-6-5-7-11(8-10)14(15,16)17/h5-9H,1-4H3
InChIKeyJGHVCHPHLIGACK-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.15
Rot. Bonds2

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

tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 66337801) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID66337801
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Nametert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-9(12(18)19-13(2,3)4)10-6-5-7-11(8-10)14(15,16)17/h5-9H,1-4H3
InChIKeyJGHVCHPHLIGACK-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate (CID 66337801) is tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate is CC(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JGHVCHPHLIGACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-9(12(18)19-13(2,3)4)10-6-5-7-11(8-10)14(15,16)17/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate?
tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 274.28 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 66337801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).