2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate

C12H18F3NO3 — CID 7037645

IUPAC2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-19-11(18)7-6-10(17)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,17)
InChIKeyKFIPYZDMNRFWIV-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.32
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate

2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 7037645) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID7037645
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-19-11(18)7-6-10(17)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,17)
InChIKeyKFIPYZDMNRFWIV-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate 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

4,4,5,5,5-Pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2843558
2,2,3,3-Tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
CID 587889
methyl (3R)-4-[(4,4-difluorocyclohexyl)amino]-4-oxo-3-sulfanylbutanoate
CID 177929183
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
Methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 75381219
2,2,2-Trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 126478213
2,3,3,4,4-Pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
CID 25239845
[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819655
[(2R)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819656
Ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
CID 60637904
Ethyl 4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 60722479
Ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 60723331

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate (CID 7037645) is 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)F)NC1CCCCC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is KFIPYZDMNRFWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)8-19-11(18)7-6-10(17)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate?
2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 281.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 7037645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).