3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid

C11H19F3N2O3 — CID 113327926

IUPAC3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)NCCCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-3-16(8(2)7-9(17)18)10(19)15-6-4-5-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKIDRIHMGBHQVLL-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.22
Rot. Bonds7

About 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid

3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid (PubChem CID 113327926) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
PubChem CID113327926
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)NCCCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-3-16(8(2)7-9(17)18)10(19)15-6-4-5-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKIDRIHMGBHQVLL-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)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

3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
CID 62827325
2-[2-methylpropyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
CID 113327921
3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
CID 55122563
3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243
3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid
CID 62828246
2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
CID 115521249
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430357
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686221
3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 106420546

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid (CID 113327926) is 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid is CCN(C(=O)NCCCC(F)(F)F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid?
The InChIKey is KIDRIHMGBHQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-3-16(8(2)7-9(17)18)10(19)15-6-4-5-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid?
3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 113327926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).