1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea

C11H12F12N2O — CID 54140561

IUPAC1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea
SMILESCN(CC(F)(F)C(F)C(F)(F)F)C(=O)N(C)CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H12F12N2O/c1-24(3-8(14,15)5(12)10(18,19)20)7(26)25(2)4-9(16,17)6(13)11(21,22)23/h5-6H,3-4H2,1-2H3
InChIKeyOAUJQODJXYFGEO-UHFFFAOYSA-N
MW416.21 g/mol
LogP4.04
Rot. Bonds6

About 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea

1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea (PubChem CID 54140561) has the molecular formula C11H12F12N2O and a molecular weight of 416.21 g/mol. Its IUPAC name is 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea.

Molecular Properties

Compound Name1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea
PubChem CID54140561
Molecular FormulaC11H12F12N2O
Molecular Weight416.21 g/mol
Exact Mass416.08
IUPAC Name1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea
SMILESCN(CC(F)(F)C(F)C(F)(F)F)C(=O)N(C)CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H12F12N2O/c1-24(3-8(14,15)5(12)10(18,19)20)7(26)25(2)4-9(16,17)6(13)11(21,22)23/h5-6H,3-4H2,1-2H3
InChIKeyOAUJQODJXYFGEO-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea?
The IUPAC name of 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea (CID 54140561) is 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea.
What is the SMILES notation for 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea?
The canonical SMILES for 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea is CN(CC(F)(F)C(F)C(F)(F)F)C(=O)N(C)CC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea?
The InChIKey is OAUJQODJXYFGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12N2O/c1-24(3-8(14,15)5(12)10(18,19)20)7(26)25(2)4-9(16,17)6(13)11(21,22)23/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea?
1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea has a molecular weight of 416.21 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,3,4,4,4-hexafluorobutyl)-1,3-dimethylurea is sourced from PubChem (CID 54140561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).