2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

C9H15F3N2O3 — CID 79261617

IUPAC2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-6(8(16)17)14(2)7(15)4-13-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,16,17)
InChIKeyHLXRQHRSUFQKSI-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.46
Rot. Bonds6

About 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (PubChem CID 79261617) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
PubChem CID79261617
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-6(8(16)17)14(2)7(15)4-13-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,16,17)
InChIKeyHLXRQHRSUFQKSI-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxypropan-2-yl)-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 115869500
N-(1-methoxypropan-2-yl)-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957945
(2R)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79260755
2-[(3-amino-3-methylbutanoyl)-methylamino]butanoic acid
CID 64678637
N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914805
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914738
N-methyl-N-phenyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914951
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957895
N-(2-methoxyethyl)-N-pentan-3-yl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924232
N-benzyl-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914952
2-[(2-ethoxy-2-methylpropyl)carbamoyl-methylamino]butanoic acid
CID 114943536
N-(2-hydroxyethyl)-N-propyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261437

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (CID 79261617) is 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)CNCC(F)(F)F.
What is the InChIKey of 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The InChIKey is HLXRQHRSUFQKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-6(8(16)17)14(2)7(15)4-13-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 79261617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).