1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea

C8H12F6N2O — CID 115758261

IUPAC1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea
SMILESO=C(NCCCCC(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C8H12F6N2O/c9-7(10,11)3-1-2-4-15-6(17)16-5-8(12,13)14/h1-5H2,(H2,15,16,17)
InChIKeyAZBBYRUFNRMQNJ-UHFFFAOYSA-N
MW266.19 g/mol
LogP2.58
Rot. Bonds5

About 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea

1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea (PubChem CID 115758261) has the molecular formula C8H12F6N2O and a molecular weight of 266.19 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea
PubChem CID115758261
Molecular FormulaC8H12F6N2O
Molecular Weight266.19 g/mol
Exact Mass266.09
IUPAC Name1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea
SMILESO=C(NCCCCC(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C8H12F6N2O/c9-7(10,11)3-1-2-4-15-6(17)16-5-8(12,13)14/h1-5H2,(H2,15,16,17)
InChIKeyAZBBYRUFNRMQNJ-UHFFFAOYSA-N
XLogP2.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea (CID 115758261) is 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea is O=C(NCCCCC(F)(F)F)NCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea?
The InChIKey is AZBBYRUFNRMQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6N2O/c9-7(10,11)3-1-2-4-15-6(17)16-5-8(12,13)14/h1-5H2,(H2,15,16,17).
What are the key properties of 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea?
1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea has a molecular weight of 266.19 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea is sourced from PubChem (CID 115758261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).