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2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid

C8H12F3NO4 — CID 115427379

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
SMILESCC(C)(CNC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-7(2,5(13)14)3-12-6(15)16-4-8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyCSQIYRXSBSHIJR-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.39
Rot. Bonds4

About 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid

2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid (PubChem CID 115427379) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
PubChem CID115427379
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
SMILESCC(C)(CNC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-7(2,5(13)14)3-12-6(15)16-4-8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyCSQIYRXSBSHIJR-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid (CID 115427379) is 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid is CC(C)(CNC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The InChIKey is CSQIYRXSBSHIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-7(2,5(13)14)3-12-6(15)16-4-8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 115427379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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