1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea

C8H12F6N2O — CID 54196179

IUPAC1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H12F6N2O/c1-15(2)6(17)16(3)4-7(10,11)5(9)8(12,13)14/h5H,4H2,1-3H3
InChIKeyPLYTWWSFHMZZTR-UHFFFAOYSA-N
MW266.19 g/mol
LogP2.14
Rot. Bonds3

About 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea

1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea (PubChem CID 54196179) has the molecular formula C8H12F6N2O and a molecular weight of 266.19 g/mol. Its IUPAC name is 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea
PubChem CID54196179
Molecular FormulaC8H12F6N2O
Molecular Weight266.19 g/mol
Exact Mass266.09
IUPAC Name1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H12F6N2O/c1-15(2)6(17)16(3)4-7(10,11)5(9)8(12,13)14/h5H,4H2,1-3H3
InChIKeyPLYTWWSFHMZZTR-UHFFFAOYSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea?
The IUPAC name of 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea (CID 54196179) is 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea.
What is the SMILES notation for 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea?
The canonical SMILES for 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea is CN(C)C(=O)N(C)CC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea?
The InChIKey is PLYTWWSFHMZZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6N2O/c1-15(2)6(17)16(3)4-7(10,11)5(9)8(12,13)14/h5H,4H2,1-3H3.
What are the key properties of 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea?
1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea has a molecular weight of 266.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,4,4,4-hexafluorobutyl)-1,3,3-trimethylurea is sourced from PubChem (CID 54196179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).