2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

C8H12F3NO4 — CID 80540388

IUPAC2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCC(CCNC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-5(6(13)14)2-3-12-7(15)16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyJQSGMDGCHJQDAZ-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (PubChem CID 80540388) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
PubChem CID80540388
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCC(CCNC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-5(6(13)14)2-3-12-7(15)16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyJQSGMDGCHJQDAZ-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (CID 80540388) is 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is CC(CCNC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The InChIKey is JQSGMDGCHJQDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-5(6(13)14)2-3-12-7(15)16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 80540388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).