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

C12H21F3N2O3 — CID 79261708

IUPAC4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid
SMILESCCC(CCNC(=O)CNCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-2-9(3-4-11(19)20)5-6-17-10(18)7-16-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyOGSANRHDPLVJFL-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.54
Rot. Bonds10

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

4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid (PubChem CID 79261708) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid
PubChem CID79261708
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid
SMILESCCC(CCNC(=O)CNCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-2-9(3-4-11(19)20)5-6-17-10(18)7-16-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyOGSANRHDPLVJFL-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanamide
CID 78924288
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
N-ethyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 28595910
6-[(2-cycloheptylacetyl)amino]-4-ethylhexanoic acid
CID 114457173
3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550
N-(2-methylbutyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261008
6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid
CID 79810581
6-[(3-amino-2,2-dimethylpropanoyl)amino]-4-ethylhexanoic acid
CID 113307665
N-[2-[di(propan-2-yl)amino]ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924472
6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid
CID 113464801
(2R)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79260755
4,4-dimethyl-6-[[2-(3-methylbutylamino)-2-oxoethyl]amino]hexanoic acid
CID 65287517

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid?
The IUPAC name of 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid (CID 79261708) is 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid.
What is the SMILES notation for 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid?
The canonical SMILES for 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid is CCC(CCNC(=O)CNCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid?
The InChIKey is OGSANRHDPLVJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-2-9(3-4-11(19)20)5-6-17-10(18)7-16-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid?
4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid has a molecular weight of 298.31 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid is sourced from PubChem (CID 79261708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).