2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H15F3N2O3 — CID 79789413

IUPAC2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(C)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-4-14(3)6(15)5-13-8(2,7(16)17)9(10,11)12/h13H,4-5H2,1-3H3,(H,16,17)
InChIKeyKXKRSSCMKVIOAG-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.46
Rot. Bonds5

About 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789413) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789413
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(C)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-4-14(3)6(15)5-13-8(2,7(16)17)9(10,11)12/h13H,4-5H2,1-3H3,(H,16,17)
InChIKeyKXKRSSCMKVIOAG-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789413) is 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCN(C)C(=O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KXKRSSCMKVIOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-4-14(3)6(15)5-13-8(2,7(16)17)9(10,11)12/h13H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).