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

C14H18F3NO2 — CID 122472806

IUPACtert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-13(2,3)20-12(19)8-11(18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8,18H2,1-3H3
InChIKeyDENOCBRFTQJEDD-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.44
Rot. Bonds3

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

tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 122472806) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID122472806
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-13(2,3)20-12(19)8-11(18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8,18H2,1-3H3
InChIKeyDENOCBRFTQJEDD-UHFFFAOYSA-N
XLogP3.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate (CID 122472806) is tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)CC(N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DENOCBRFTQJEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-13(2,3)20-12(19)8-11(18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8,18H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 289.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 122472806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).