4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid

C13H22F3NO4 — CID 65284068

IUPAC4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
SMILESCC(C)(CCNC(=O)CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C13H22F3NO4/c1-12(2,5-3-11(19)20)6-7-17-10(18)4-8-21-9-13(14,15)16/h3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQYMNPEBOSPZKMA-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.35
Rot. Bonds10

About 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid

4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid (PubChem CID 65284068) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
PubChem CID65284068
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
SMILESCC(C)(CCNC(=O)CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C13H22F3NO4/c1-12(2,5-3-11(19)20)6-7-17-10(18)4-8-21-9-13(14,15)16/h3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQYMNPEBOSPZKMA-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
6-amino-4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]hexanamide
CID 65291287
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63832295
N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103899562
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid
CID 65286127
N-[2-(2-methoxyethylamino)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 113344912
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 107832677
N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106846214
6-[(3-amino-3-methylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 65285788
6-[[2-(tert-butylamino)acetyl]amino]-4,4-dimethylhexanoic acid
CID 79257053

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid (CID 65284068) is 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid is CC(C)(CCNC(=O)CCOCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
The InChIKey is QYMNPEBOSPZKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-12(2,5-3-11(19)20)6-7-17-10(18)4-8-21-9-13(14,15)16/h3-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid has a molecular weight of 313.32 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 65284068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).