ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H19BrF3NO4 — CID 66665703

IUPACethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C16H19BrF3NO4/c1-5-24-12(22)15(16(18,19)20,10-7-6-8-11(17)9-10)21-13(23)25-14(2,3)4/h6-9H,5H2,1-4H3,(H,21,23)
InChIKeyQYABJNGEJVJKOG-UHFFFAOYSA-N
MW426.23 g/mol
LogP4.29
Rot. Bonds4

About ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 66665703) has the molecular formula C16H19BrF3NO4 and a molecular weight of 426.23 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID66665703
Molecular FormulaC16H19BrF3NO4
Molecular Weight426.23 g/mol
Exact Mass425.04
IUPAC Nameethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C16H19BrF3NO4/c1-5-24-12(22)15(16(18,19)20,10-7-6-8-11(17)9-10)21-13(23)25-14(2,3)4/h6-9H,5H2,1-4H3,(H,21,23)
InChIKeyQYABJNGEJVJKOG-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 66665703) is ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(NC(=O)OC(C)(C)C)(c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QYABJNGEJVJKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3NO4/c1-5-24-12(22)15(16(18,19)20,10-7-6-8-11(17)9-10)21-13(23)25-14(2,3)4/h6-9H,5H2,1-4H3,(H,21,23).
What are the key properties of ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 426.23 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 66665703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).