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

C11H6F15NO3 — CID 163198791

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)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)C(F)(F)F
InChIInChI=1S/C11H6F15NO3/c12-5(13,4(30)27-2-1-3(28)29)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-2H2,(H,27,30)(H,28,29)
InChIKeyWIPMNTYSSRXAND-UHFFFAOYSA-N
MW485.14 g/mol
LogP3.95
Rot. Bonds9

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

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid (PubChem CID 163198791) has the molecular formula C11H6F15NO3 and a molecular weight of 485.14 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid
PubChem CID163198791
Molecular FormulaC11H6F15NO3
Molecular Weight485.14 g/mol
Exact Mass485.01
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)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)C(F)(F)F
InChIInChI=1S/C11H6F15NO3/c12-5(13,4(30)27-2-1-3(28)29)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-2H2,(H,27,30)(H,28,29)
InChIKeyWIPMNTYSSRXAND-UHFFFAOYSA-N
XLogP3.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.14
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid with MolForge

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Related Compounds

N-(Perfluoroheptanoyl)-3-aminopropanoic acid
CID 3089680
N-(Perfluorooctanoyl)glycine
CID 54022570
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl)-L-alanine
CID 97971944
N-(2-Carboxyethyl)-3-[(perfluoro-1-oxononyl)amino]-N,N-dimethyl-1-propanaminium
CID 138396257
Lauroyl beta-alanine
CID 3262167
3-(Decanoylamino)propanoic acid
CID 454091
2-Carboxyethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium
CID 15936179
2-Carboxyethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azanium
CID 138396251
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoyl)-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-beta-alanine
CID 11491613
3-(Octanamido)propanoic acid
CID 4345608
3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl(methyl)amino]propanoic acid
CID 13878813
8-(2,2,2-Trifluoroacetamido)octanoic acid
CID 13880528

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid (CID 163198791) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)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)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid?
The InChIKey is WIPMNTYSSRXAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F15NO3/c12-5(13,4(30)27-2-1-3(28)29)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-2H2,(H,27,30)(H,28,29).
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid?
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid has a molecular weight of 485.14 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoic acid is sourced from PubChem (CID 163198791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).