1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea

C20H33F9N4O2 — CID 88556923

IUPAC1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea
SMILESCCCCCCNC(=O)NCCCCCCNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F9N4O2/c1-2-3-4-7-11-30-15(34)31-12-8-5-6-9-13-32-16(35)33-14-10-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-14H2,1H3,(H2,30,31,34)(H2,32,33,35)
InChIKeyGUNOHWFBBNSBIE-UHFFFAOYSA-N
MW532.49 g/mol
LogP5.58
Rot. Bonds17

About 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea

1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea (PubChem CID 88556923) has the molecular formula C20H33F9N4O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea
PubChem CID88556923
Molecular FormulaC20H33F9N4O2
Molecular Weight532.49 g/mol
Exact Mass532.25
IUPAC Name1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea
SMILESCCCCCCNC(=O)NCCCCCCNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F9N4O2/c1-2-3-4-7-11-30-15(34)31-12-8-5-6-9-13-32-16(35)33-14-10-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-14H2,1H3,(H2,30,31,34)(H2,32,33,35)
InChIKeyGUNOHWFBBNSBIE-UHFFFAOYSA-N
XLogP5.58
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 55.58
H-Bond Donors ≤ 54
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 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea?
The IUPAC name of 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea (CID 88556923) is 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea.
What is the SMILES notation for 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea?
The canonical SMILES for 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea is CCCCCCNC(=O)NCCCCCCNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea?
The InChIKey is GUNOHWFBBNSBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F9N4O2/c1-2-3-4-7-11-30-15(34)31-12-8-5-6-9-13-32-16(35)33-14-10-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-14H2,1H3,(H2,30,31,34)(H2,32,33,35).
What are the key properties of 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea?
1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea has a molecular weight of 532.49 g/mol, XLogP of 5.58, 17 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea is sourced from PubChem (CID 88556923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).