3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid

C11H17F3N2O3 — CID 63043900

IUPAC3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CNC1CCCC(C(=O)O)C1)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-9(17)5-15-8-3-1-2-7(4-8)10(18)19/h7-8,15H,1-6H2,(H,16,17)(H,18,19)
InChIKeyXGBLRKILRDBQNF-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.90
Rot. Bonds5

About 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid

3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 63043900) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID63043900
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CNC1CCCC(C(=O)O)C1)NCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-9(17)5-15-8-3-1-2-7(4-8)10(18)19/h7-8,15H,1-6H2,(H,16,17)(H,18,19)
InChIKeyXGBLRKILRDBQNF-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

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Related Compounds

2-[1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexyl]acetic acid
CID 61660424
2-[1-[[[(2S)-2-aminopropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 76285449
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
CID 95375248
3-(Trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 14788220
2-Cyclohexyl-2-(2,2,2-trifluoroacetamido)acetic acid
CID 54901679
[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 67192808
(S)-2-Cyclohexyl-2-(2,2,2-trifluoroacetamido)acetic acid
CID 93443227
2-Acetamido-2-[2-(trifluoromethyl)cyclohexyl]acetic acid
CID 117799748
(2S)-3-(4,4-difluorocyclohexyl)-2-acetamidopropanoic acid
CID 138628354
3-(4,4-Difluorocyclohexyl)-2-acetamidopropanoic acid
CID 138628356
2-cyclohexyl-2-[[(2S)-2-[[2-(3,5-difluorocyclohexyl)acetyl]amino]propanoyl]amino]acetic acid
CID 145829892

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid (CID 63043900) is 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid is O=C(CNC1CCCC(C(=O)O)C1)NCC(F)(F)F.
What is the InChIKey of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XGBLRKILRDBQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)6-16-9(17)5-15-8-3-1-2-7(4-8)10(18)19/h7-8,15H,1-6H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid?
3-[[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 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).