[1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate

C12H13F4NO5 — CID 156599492

IUPAC[1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(F)cc1CC([NH3+])C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H12FNO3.C2HF3O2/c1-15-9-3-2-7(11)4-6(9)5-8(12)10(13)14;3-2(4,5)1(6)7/h2-4,8H,5,12H2,1H3,(H,13,14);(H,6,7)
InChIKeyGLAFQANRECZQDE-UHFFFAOYSA-N
MW327.23 g/mol
LogP-0.63
Rot. Bonds4

About [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate

[1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 156599492) has the molecular formula C12H13F4NO5 and a molecular weight of 327.23 g/mol. Its IUPAC name is [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate
PubChem CID156599492
Molecular FormulaC12H13F4NO5
Molecular Weight327.23 g/mol
Exact Mass327.07
IUPAC Name[1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(F)cc1CC([NH3+])C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H12FNO3.C2HF3O2/c1-15-9-3-2-7(11)4-6(9)5-8(12)10(13)14;3-2(4,5)1(6)7/h2-4,8H,5,12H2,1H3,(H,13,14);(H,6,7)
InChIKeyGLAFQANRECZQDE-UHFFFAOYSA-N
XLogP-0.63
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate (CID 156599492) is [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate is COc1ccc(F)cc1CC([NH3+])C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is GLAFQANRECZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3.C2HF3O2/c1-15-9-3-2-7(11)4-6(9)5-8(12)10(13)14;3-2(4,5)1(6)7/h2-4,8H,5,12H2,1H3,(H,13,14);(H,6,7).
What are the key properties of [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate?
[1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 327.23 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(5-fluoro-2-methoxyphenyl)ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 156599492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).