2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid

C13H10F15NO3 — CID 175215362

IUPAC2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid
SMILESCC(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H10F15NO3/c1-4(5(30)31)2-3-29-6(32)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4H,2-3H2,1H3,(H,29,32)(H,30,31)
InChIKeyVDECXTFLLCKKDU-UHFFFAOYSA-N
MW513.20 g/mol
LogP4.59
Rot. Bonds10

About 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid

2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid (PubChem CID 175215362) has the molecular formula C13H10F15NO3 and a molecular weight of 513.20 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid
PubChem CID175215362
Molecular FormulaC13H10F15NO3
Molecular Weight513.20 g/mol
Exact Mass513.04
IUPAC Name2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid
SMILESCC(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H10F15NO3/c1-4(5(30)31)2-3-29-6(32)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4H,2-3H2,1H3,(H,29,32)(H,30,31)
InChIKeyVDECXTFLLCKKDU-UHFFFAOYSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.20
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid (CID 175215362) is 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid is CC(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid?
The InChIKey is VDECXTFLLCKKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F15NO3/c1-4(5(30)31)2-3-29-6(32)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4H,2-3H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid?
2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid has a molecular weight of 513.20 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)butanoic acid is sourced from PubChem (CID 175215362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).