[3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate

C14H18F3NO2 — CID 158384174

IUPAC[3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate
SMILESCCCC(=O)OCC(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-2-4-13(19)20-9-11(8-18)10-5-3-6-12(7-10)14(15,16)17/h3,5-7,11H,2,4,8-9,18H2,1H3
InChIKeyGWDZUXQJNQVVIS-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.09
Rot. Bonds6

About [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate

[3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate (PubChem CID 158384174) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate.

Molecular Properties

Compound Name[3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate
PubChem CID158384174
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name[3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate
SMILESCCCC(=O)OCC(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-2-4-13(19)20-9-11(8-18)10-5-3-6-12(7-10)14(15,16)17/h3,5-7,11H,2,4,8-9,18H2,1H3
InChIKeyGWDZUXQJNQVVIS-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate?
The IUPAC name of [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate (CID 158384174) is [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate.
What is the SMILES notation for [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate?
The canonical SMILES for [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate is CCCC(=O)OCC(CN)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate?
The InChIKey is GWDZUXQJNQVVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-4-13(19)20-9-11(8-18)10-5-3-6-12(7-10)14(15,16)17/h3,5-7,11H,2,4,8-9,18H2,1H3.
What are the key properties of [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate?
[3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate has a molecular weight of 289.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate is sourced from PubChem (CID 158384174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).