1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea

C13H10F18N2O — CID 89181140

IUPAC1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea
SMILESO=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F18N2O/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-32-5(34)33-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2,(H2,32,33,34)
InChIKeyVADOGTPGVHSCCT-UHFFFAOYSA-N
MW552.20 g/mol
LogP6.00
Rot. Bonds10

About 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea

1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea (PubChem CID 89181140) has the molecular formula C13H10F18N2O and a molecular weight of 552.20 g/mol. Its IUPAC name is 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea.

Molecular Properties

Compound Name1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea
PubChem CID89181140
Molecular FormulaC13H10F18N2O
Molecular Weight552.20 g/mol
Exact Mass552.05
IUPAC Name1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea
SMILESO=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F18N2O/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-32-5(34)33-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2,(H2,32,33,34)
InChIKeyVADOGTPGVHSCCT-UHFFFAOYSA-N
XLogP6.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.20
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea?
The IUPAC name of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea (CID 89181140) is 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea.
What is the SMILES notation for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea?
The canonical SMILES for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea is O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea?
The InChIKey is VADOGTPGVHSCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F18N2O/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-32-5(34)33-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2,(H2,32,33,34).
What are the key properties of 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea?
1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea has a molecular weight of 552.20 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea is sourced from PubChem (CID 89181140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).