3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid

C10H6F13NO3 — CID 3089680

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F13NO3/c11-5(12,4(27)24-2-1-3(25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-2H2,(H,24,27)(H,25,26)
InChIKeyWRCYUMJBOHRCEH-UHFFFAOYSA-N
MW435.14 g/mol
LogP3.32
Rot. Bonds8

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid

3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid (PubChem CID 3089680) has the molecular formula C10H6F13NO3 and a molecular weight of 435.14 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid
PubChem CID3089680
Molecular FormulaC10H6F13NO3
Molecular Weight435.14 g/mol
Exact Mass435.01
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F13NO3/c11-5(12,4(27)24-2-1-3(25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-2H2,(H,24,27)(H,25,26)
InChIKeyWRCYUMJBOHRCEH-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.14
LogP ≤ 53.32
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 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid (CID 3089680) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid is O=C(O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid?
The InChIKey is WRCYUMJBOHRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F13NO3/c11-5(12,4(27)24-2-1-3(25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-2H2,(H,24,27)(H,25,26).
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid?
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid has a molecular weight of 435.14 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid is sourced from PubChem (CID 3089680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).