3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C6H6F5NO3 — CID 167738894

IUPAC3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(NC(CF)(CF)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H6F5NO3/c7-1-5(2-8,4(14)15)12-3(13)6(9,10)11/h1-2H2,(H,12,13)(H,14,15)
InChIKeyOFXNJTVPNORMGL-UHFFFAOYSA-N
MW235.11 g/mol
LogP0.43
Rot. Bonds4

About 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 167738894) has the molecular formula C6H6F5NO3 and a molecular weight of 235.11 g/mol. Its IUPAC name is 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID167738894
Molecular FormulaC6H6F5NO3
Molecular Weight235.11 g/mol
Exact Mass235.03
IUPAC Name3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(NC(CF)(CF)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H6F5NO3/c7-1-5(2-8,4(14)15)12-3(13)6(9,10)11/h1-2H2,(H,12,13)(H,14,15)
InChIKeyOFXNJTVPNORMGL-UHFFFAOYSA-N
XLogP0.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid chloride
CID 86602100
N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
CID 104701561
4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 62043301
N-(1-amino-2-methylpropan-2-yl)-2,2,2-trifluoroacetamide
CID 63193771
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
2,3,3,3-tetrafluoro-2-(fluoromethyl)propanoic acid
CID 54261685

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 167738894) is 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(NC(CF)(CF)C(=O)O)C(F)(F)F.
What is the InChIKey of 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is OFXNJTVPNORMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO3/c7-1-5(2-8,4(14)15)12-3(13)6(9,10)11/h1-2H2,(H,12,13)(H,14,15).
What are the key properties of 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 235.11 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 167738894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).