4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid

C11H17F3N2O3 — CID 60810375

IUPAC4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CNC1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-9(17)5-15-8-3-1-7(2-4-8)10(18)19/h7-8,15H,1-6H2,(H,16,17)(H,18,19)
InChIKeyTWEMEDBLUMAERS-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.90
Rot. Bonds5

About 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid

4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60810375) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60810375
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CNC1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-9(17)5-15-8-3-1-7(2-4-8)10(18)19/h7-8,15H,1-6H2,(H,16,17)(H,18,19)
InChIKeyTWEMEDBLUMAERS-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
4-Cyclopentaneamidocyclohexane-1-carboxylic acid
CID 21572331
4-(2-Cyclopentylacetamido)cyclohexane-1-carboxylic acid
CID 47003024
4-(2-Cyclohexylacetamido)cyclohexane-1-carboxylic acid
CID 47003034
4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
Methyl trans-4-(2,2,2-trifluoroacetamido)cyclohexanecarboxylate
CID 4053992
methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 22880356
methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 58778414
4-[[2-(Dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68531633
3-[6-(Methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid
CID 87138444
4-[[3,3,3-Trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 88611489
methyl 4-[[(2S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 163942390

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid (CID 60810375) is 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid is O=C(CNC1CCC(C(=O)O)CC1)NCC(F)(F)F.
What is the InChIKey of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is TWEMEDBLUMAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-9(17)5-15-8-3-1-7(2-4-8)10(18)19/h7-8,15H,1-6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60810375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).