1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C12H16F6N4O — CID 659593

IUPAC1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6N4O/c1-2-10(11(13,14)15,12(16,17)18)21-9(23)20-4-3-6-22-7-5-19-8-22/h5,7-8H,2-4,6H2,1H3,(H2,20,21,23)
InChIKeyUYRFUTPQASBVTJ-UHFFFAOYSA-N
MW346.28 g/mol
LogP2.85
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 659593) has the molecular formula C12H16F6N4O and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID659593
Molecular FormulaC12H16F6N4O
Molecular Weight346.28 g/mol
Exact Mass346.12
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6N4O/c1-2-10(11(13,14)15,12(16,17)18)21-9(23)20-4-3-6-22-7-5-19-8-22/h5,7-8H,2-4,6H2,1H3,(H2,20,21,23)
InChIKeyUYRFUTPQASBVTJ-UHFFFAOYSA-N
XLogP2.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 659593) is 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is UYRFUTPQASBVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6N4O/c1-2-10(11(13,14)15,12(16,17)18)21-9(23)20-4-3-6-22-7-5-19-8-22/h5,7-8H,2-4,6H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 346.28 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 659593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).