3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid

C9H9F9N2O3 — CID 23326942

IUPAC3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9N2O3/c1-19-5(23)20-2-3(4(21)22)6(10,11)7(12,13)8(14,15)9(16,17)18/h3H,2H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyYGEKCXDQBYWHEG-UHFFFAOYSA-N
MW364.16 g/mol
LogP2.08
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid

3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid (PubChem CID 23326942) has the molecular formula C9H9F9N2O3 and a molecular weight of 364.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid
PubChem CID23326942
Molecular FormulaC9H9F9N2O3
Molecular Weight364.16 g/mol
Exact Mass364.05
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9N2O3/c1-19-5(23)20-2-3(4(21)22)6(10,11)7(12,13)8(14,15)9(16,17)18/h3H,2H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyYGEKCXDQBYWHEG-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 52.08
H-Bond Donors ≤ 53
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 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid (CID 23326942) is 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid is CNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid?
The InChIKey is YGEKCXDQBYWHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9N2O3/c1-19-5(23)20-2-3(4(21)22)6(10,11)7(12,13)8(14,15)9(16,17)18/h3H,2H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid?
3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid has a molecular weight of 364.16 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid is sourced from PubChem (CID 23326942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).