3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C8H13F3N2O3 — CID 61206244

IUPAC3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(3-6(14)15)12-7(16)13(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyTWNMMTWIKKCBCS-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.05
Rot. Bonds4

About 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 61206244) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID61206244
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(3-6(14)15)12-7(16)13(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyTWNMMTWIKKCBCS-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]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

Related Compounds

(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62671162
4-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 82688124
3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 122563775
3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 90317680
4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63067096
2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61204584
2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76992428
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738
(2S)-2-amino-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146828
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 61206244) is 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is TWNMMTWIKKCBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(3-6(14)15)12-7(16)13(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61206244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).