4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid

C11H19F3N2O3 — CID 65287156

IUPAC4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
SMILESCC(CCNCC(=O)NCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-8(2-3-10(18)19)4-5-15-6-9(17)16-7-11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAJCQBWNQZIDWPX-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.15
Rot. Bonds9

About 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid

4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid (PubChem CID 65287156) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
PubChem CID65287156
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
SMILESCC(CCNCC(=O)NCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-8(2-3-10(18)19)4-5-15-6-9(17)16-7-11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAJCQBWNQZIDWPX-UHFFFAOYSA-N
XLogP1.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550
6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289945
4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
CID 65289786
2-(5-methylhexylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 115325811
4-methyl-6-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]hexanoic acid
CID 65289853
4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
CID 65287842
4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid
CID 79261708
2-[(4-hydroxy-2-methylbutyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 66091400
6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65287399
6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289979
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738
2-(2-methoxyethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60646688

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid (CID 65287156) is 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid is CC(CCNCC(=O)NCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid?
The InChIKey is AJCQBWNQZIDWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-8(2-3-10(18)19)4-5-15-6-9(17)16-7-11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid?
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid has a molecular weight of 284.28 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid is sourced from PubChem (CID 65287156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).