tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate

C14H18F3NO2 — CID 91127597

IUPACtert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C14H18F3NO2/c1-14(2,3)20-13(19)4-5-18-8-9-6-11(16)12(17)7-10(9)15/h6-7,18H,4-5,8H2,1-3H3
InChIKeyDXNXXLVDXMXSJN-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate

tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate (PubChem CID 91127597) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
PubChem CID91127597
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C14H18F3NO2/c1-14(2,3)20-13(19)4-5-18-8-9-6-11(16)12(17)7-10(9)15/h6-7,18H,4-5,8H2,1-3H3
InChIKeyDXNXXLVDXMXSJN-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate (CID 91127597) is tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate is CC(C)(C)OC(=O)CCNCc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate?
The InChIKey is DXNXXLVDXMXSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-14(2,3)20-13(19)4-5-18-8-9-6-11(16)12(17)7-10(9)15/h6-7,18H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate?
tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate has a molecular weight of 289.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate is sourced from PubChem (CID 91127597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).