4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C14H23F4NO3 — CID 155110950

IUPAC4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESCCCC(CC)CCC(C)NC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C14H23F4NO3/c1-4-6-10(5-2)8-7-9(3)19-11(20)13(15,16)14(17,18)12(21)22/h9-10H,4-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYHIBMYBYLDETDI-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.45
Rot. Bonds10

About 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 155110950) has the molecular formula C14H23F4NO3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
PubChem CID155110950
Molecular FormulaC14H23F4NO3
Molecular Weight329.33 g/mol
Exact Mass329.16
IUPAC Name4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESCCCC(CC)CCC(C)NC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C14H23F4NO3/c1-4-6-10(5-2)8-7-9(3)19-11(20)13(15,16)14(17,18)12(21)22/h9-10H,4-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYHIBMYBYLDETDI-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
CID 3633560
4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 142578777
2-amino-3,3,3-trifluoro-2-methyl-N-pentan-2-ylpropanamide
CID 79790165
N-butan-2-yl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 3588417
5-ethyloctan-2-ol
CID 20725141
2,2,3,3-tetrafluoro-4-(methylamino)-4-oxobutanoic acid
CID 58663902
2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
CID 114038253
3-ethyl-2,2-difluorohexanoic acid
CID 53443924
N-butan-2-yl-2,2-bis(trifluoromethyl)butanamide
CID 3326094
2-bromo-N-[(2R)-butan-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 163140442
4-ethylheptane;methane
CID 143165373
2,2,3,3-tetrafluoro-N-octan-2-ylpropanamide
CID 103732426

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The IUPAC name of 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 155110950) is 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The canonical SMILES for 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is CCCC(CC)CCC(C)NC(=O)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The InChIKey is YHIBMYBYLDETDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F4NO3/c1-4-6-10(5-2)8-7-9(3)19-11(20)13(15,16)14(17,18)12(21)22/h9-10H,4-8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 329.33 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 155110950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).