6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid

C13H23F2NO4 — CID 103206039

IUPAC6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)CCOCC(F)F)CCC(=O)O
InChIInChI=1S/C13H23F2NO4/c1-2-10(3-4-13(18)19)5-7-16-12(17)6-8-20-9-11(14)15/h10-11H,2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyAFUKCWJJOKKOMZ-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.06
Rot. Bonds12

About 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid

6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid (PubChem CID 103206039) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid
PubChem CID103206039
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Name6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)CCOCC(F)F)CCC(=O)O
InChIInChI=1S/C13H23F2NO4/c1-2-10(3-4-13(18)19)5-7-16-12(17)6-8-20-9-11(14)15/h10-11H,2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyAFUKCWJJOKKOMZ-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.06
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

[3-Hydroxy-3-methyl-5-oxo-5-(2,2,2-trifluoroethylamino)pentyl] acetate
CID 89793249
Butyl 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 117730103
Butyl 2-propyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 117937240
(2S)-2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 117958647
2,2,2-Trifluoroethyl 6-(2-methylpropanoylamino)hexanoate
CID 142904488
2-Methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 146279004
tert-butyl (3S,4R)-5,5-difluoro-4-hydroxy-6-oxo-3-propan-2-yl-6-(2,2,2-trifluoroethylamino)hexanoate
CID 147200362
Ethyl 2-(3,3,3-trifluoropropylcarbamoyl)pentanoate
CID 153870948
2-Ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 163637953
2-[[(2,2,2-Trifluoroacetyl)amino]methyl]hexanoic acid
CID 174636897
ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
CID 23583163
6-[3-(2,2,2-Trifluoroethoxy)propanoylamino]hexanoic acid
CID 43352875

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid?
The IUPAC name of 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid (CID 103206039) is 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid is CCC(CCNC(=O)CCOCC(F)F)CCC(=O)O.
What is the InChIKey of 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid?
The InChIKey is AFUKCWJJOKKOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO4/c1-2-10(3-4-13(18)19)5-7-16-12(17)6-8-20-9-11(14)15/h10-11H,2-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid?
6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid has a molecular weight of 295.33 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-difluoroethoxy)propanoylamino]-4-ethylhexanoic acid is sourced from PubChem (CID 103206039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).