3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C8H13F3N2O3 — CID 81072308

IUPAC3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCC(F)(F)F)CC(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-5(2-6(14)15)3-12-7(16)13-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyTVUURIQLBJGGIO-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.96
Rot. Bonds5

About 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 81072308) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID81072308
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCC(F)(F)F)CC(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-5(2-6(14)15)3-12-7(16)13-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyTVUURIQLBJGGIO-UHFFFAOYSA-N
XLogP0.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea
CID 115629640
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340724
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738
4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 81069065
3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 81066675
1-(2-piperidin-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 113225924
4-[1-(dimethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 82937416

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 81072308) is 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is CC(CNC(=O)NCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is TVUURIQLBJGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(2-6(14)15)3-12-7(16)13-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 81072308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).