3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid

C8H11F6NO2 — CID 115514712

IUPAC3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid
SMILESCC(NCCCC(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F6NO2/c1-6(5(16)17,8(12,13)14)15-4-2-3-7(9,10)11/h15H,2-4H2,1H3,(H,16,17)
InChIKeyPOODRVJAUAJPSU-UHFFFAOYSA-N
MW267.17 g/mol
LogP2.32
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid (PubChem CID 115514712) has the molecular formula C8H11F6NO2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid
PubChem CID115514712
Molecular FormulaC8H11F6NO2
Molecular Weight267.17 g/mol
Exact Mass267.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid
SMILESCC(NCCCC(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F6NO2/c1-6(5(16)17,8(12,13)14)15-4-2-3-7(9,10)11/h15H,2-4H2,1H3,(H,16,17)
InChIKeyPOODRVJAUAJPSU-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine
CID 71405380
2-Methyl-2-propylamino-propionic acid
CID 43754000
(2S)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 24826939
2-[(2,2,2-Trifluoroethyl)amino]propanoic acid
CID 43467363
2-Methyl-2-[(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60997737
2-(3,3,3-Trifluoropropylamino)propanoic acid
CID 63226176
1-(2,2,2-Trifluoroethylamino)cyclopropane-1-carboxylic acid
CID 65450849
2-[(3,3-Difluorocyclobutyl)amino]propanoic acid;hydrochloride
CID 69906324
(2S)-2-[(3,3-difluorocyclobutyl)amino]propanoic acid;hydrochloride
CID 69906327
(2S)-2-[(3,3-difluorocyclobutyl)amino]propanoic acid
CID 69906328
3,3,3-Trifluoro-2-methyl-2-(methylamino)propanoic acid
CID 79791170
2-(1-Fluorobutylamino)propanoic acid
CID 87722043

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid (CID 115514712) is 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid is CC(NCCCC(F)(F)F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid?
The InChIKey is POODRVJAUAJPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6NO2/c1-6(5(16)17,8(12,13)14)15-4-2-3-7(9,10)11/h15H,2-4H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid has a molecular weight of 267.17 g/mol, XLogP of 2.32, 5 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-(4,4,4-trifluorobutylamino)propanoic acid is sourced from PubChem (CID 115514712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).