tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate

C15H16F3NO2 — CID 58559158

IUPACtert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO2/c1-14(2,3)21-13(20)7-5-10-4-6-11(9-19)12(8-10)15(16,17)18/h4,6,8H,5,7H2,1-3H3
InChIKeyGOVPBHMKOZKEQS-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate

tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 58559158) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate
PubChem CID58559158
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Nametert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO2/c1-14(2,3)21-13(20)7-5-10-4-6-11(9-19)12(8-10)15(16,17)18/h4,6,8H,5,7H2,1-3H3
InChIKeyGOVPBHMKOZKEQS-UHFFFAOYSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate (CID 58559158) is tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is GOVPBHMKOZKEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-14(2,3)21-13(20)7-5-10-4-6-11(9-19)12(8-10)15(16,17)18/h4,6,8H,5,7H2,1-3H3.
What are the key properties of tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate?
tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 299.29 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-cyano-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 58559158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).