3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid

C7H5F8NO3 — CID 114037966

IUPAC3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid
SMILESCC(NC(=O)C(F)(F)C(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H5F8NO3/c1-4(3(18)19,6(10,11)12)16-2(17)5(8,9)7(13,14)15/h1H3,(H,16,17)(H,18,19)
InChIKeyQLDWZYYTSZQJDT-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.71
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid (PubChem CID 114037966) has the molecular formula C7H5F8NO3 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid
PubChem CID114037966
Molecular FormulaC7H5F8NO3
Molecular Weight303.11 g/mol
Exact Mass303.01
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid
SMILESCC(NC(=O)C(F)(F)C(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H5F8NO3/c1-4(3(18)19,6(10,11)12)16-2(17)5(8,9)7(13,14)15/h1H3,(H,16,17)(H,18,19)
InChIKeyQLDWZYYTSZQJDT-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798231
3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid
CID 80550565
2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795488
3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 79788617
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798190
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79799158
3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 79795491
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
2-[3-(cyclopropylamino)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79799108

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid (CID 114037966) is 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid is CC(NC(=O)C(F)(F)C(F)(F)F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid?
The InChIKey is QLDWZYYTSZQJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F8NO3/c1-4(3(18)19,6(10,11)12)16-2(17)5(8,9)7(13,14)15/h1H3,(H,16,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid has a molecular weight of 303.11 g/mol, XLogP of 1.71, 3 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-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid is sourced from PubChem (CID 114037966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).