3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide

C18H28F9N3O2 — CID 89007831

IUPAC3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide
SMILESCCCCCCCCNC(=O)CCNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F9N3O2/c1-2-3-4-5-6-7-10-28-13(31)8-11-29-14(32)30-12-9-15(19,20)16(21,22)17(23,24)18(25,26)27/h2-12H2,1H3,(H,28,31)(H2,29,30,32)
InChIKeyIZTTWXHBVWVDNJ-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.01
Rot. Bonds15

About 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide

3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide (PubChem CID 89007831) has the molecular formula C18H28F9N3O2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide
PubChem CID89007831
Molecular FormulaC18H28F9N3O2
Molecular Weight489.42 g/mol
Exact Mass489.20
IUPAC Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide
SMILESCCCCCCCCNC(=O)CCNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F9N3O2/c1-2-3-4-5-6-7-10-28-13(31)8-11-29-14(32)30-12-9-15(19,20)16(21,22)17(23,24)18(25,26)27/h2-12H2,1H3,(H,28,31)(H2,29,30,32)
InChIKeyIZTTWXHBVWVDNJ-UHFFFAOYSA-N
XLogP5.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide (CID 89007831) is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide is CCCCCCCCNC(=O)CCNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide?
The InChIKey is IZTTWXHBVWVDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F9N3O2/c1-2-3-4-5-6-7-10-28-13(31)8-11-29-14(32)30-12-9-15(19,20)16(21,22)17(23,24)18(25,26)27/h2-12H2,1H3,(H,28,31)(H2,29,30,32).
What are the key properties of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide?
3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide has a molecular weight of 489.42 g/mol, XLogP of 5.01, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide is sourced from PubChem (CID 89007831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).