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

C10H4F15NO3 — CID 54022570

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid
SMILESO=C(O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F15NO3/c11-4(12,3(29)26-1-2(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H2,(H,26,29)(H,27,28)
InChIKeyKZYDHGQYENTJQK-UHFFFAOYSA-N
MW471.12 g/mol
LogP3.56
Rot. Bonds8

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

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid (PubChem CID 54022570) has the molecular formula C10H4F15NO3 and a molecular weight of 471.12 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid
PubChem CID54022570
Molecular FormulaC10H4F15NO3
Molecular Weight471.12 g/mol
Exact Mass471.00
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid
SMILESO=C(O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F15NO3/c11-4(12,3(29)26-1-2(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H2,(H,26,29)(H,27,28)
InChIKeyKZYDHGQYENTJQK-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.12
LogP ≤ 53.56
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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid (CID 54022570) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid is O=C(O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid?
The InChIKey is KZYDHGQYENTJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F15NO3/c11-4(12,3(29)26-1-2(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H2,(H,26,29)(H,27,28).
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid has a molecular weight of 471.12 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetic acid is sourced from PubChem (CID 54022570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).