3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid

C6H9F4NO2 — CID 80695608

IUPAC3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid
SMILESCC(NCCF)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F4NO2/c1-5(4(12)13,6(8,9)10)11-3-2-7/h11H,2-3H2,1H3,(H,12,13)
InChIKeySZEQWNWLYLPRRJ-UHFFFAOYSA-N
MW203.13 g/mol
LogP0.95
Rot. Bonds4

About 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid (PubChem CID 80695608) has the molecular formula C6H9F4NO2 and a molecular weight of 203.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid
PubChem CID80695608
Molecular FormulaC6H9F4NO2
Molecular Weight203.13 g/mol
Exact Mass203.06
IUPAC Name3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid
SMILESCC(NCCF)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F4NO2/c1-5(4(12)13,6(8,9)10)11-3-2-7/h11H,2-3H2,1H3,(H,12,13)
InChIKeySZEQWNWLYLPRRJ-UHFFFAOYSA-N
XLogP0.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791166
3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid
CID 115514712
3,3,3-trifluoro-2-(2-methoxyethylamino)-2-methylpropanoic acid
CID 79792013
2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788947
3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid
CID 104648495
3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
CID 114495055
3,3,3-trifluoro-2-methyl-2-(3-methylbut-2-enylamino)propanoic acid
CID 79789429
2-[[2-[di(propan-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791589
3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid
CID 79789915
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
2-[(4-chlorophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790760
2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791391

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid (CID 80695608) is 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid is CC(NCCF)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid?
The InChIKey is SZEQWNWLYLPRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F4NO2/c1-5(4(12)13,6(8,9)10)11-3-2-7/h11H,2-3H2,1H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid has a molecular weight of 203.13 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 80695608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).