1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea

C11H19F5N2O — CID 141077147

IUPAC1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea
SMILESCCCCNC(=O)NCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H19F5N2O/c1-2-3-7-17-9(19)18-8-5-4-6-10(12,13)11(14,15)16/h2-8H2,1H3,(H2,17,18,19)
InChIKeyVHDWKJUPZRNOOJ-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.45
Rot. Bonds8

About 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea

1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea (PubChem CID 141077147) has the molecular formula C11H19F5N2O and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea.

Molecular Properties

Compound Name1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea
PubChem CID141077147
Molecular FormulaC11H19F5N2O
Molecular Weight290.28 g/mol
Exact Mass290.14
IUPAC Name1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea
SMILESCCCCNC(=O)NCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H19F5N2O/c1-2-3-7-17-9(19)18-8-5-4-6-10(12,13)11(14,15)16/h2-8H2,1H3,(H2,17,18,19)
InChIKeyVHDWKJUPZRNOOJ-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea?
The IUPAC name of 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea (CID 141077147) is 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea.
What is the SMILES notation for 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea?
The canonical SMILES for 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea is CCCCNC(=O)NCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea?
The InChIKey is VHDWKJUPZRNOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5N2O/c1-2-3-7-17-9(19)18-8-5-4-6-10(12,13)11(14,15)16/h2-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea?
1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea has a molecular weight of 290.28 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5,5,6,6,6-pentafluorohexyl)urea is sourced from PubChem (CID 141077147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).