1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea

C11H14F6N4O — CID 659695

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESCC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6N4O/c1-9(10(12,13)14,11(15,16)17)20-8(22)19-3-2-5-21-6-4-18-7-21/h4,6-7H,2-3,5H2,1H3,(H2,19,20,22)
InChIKeyKJZQOMKBNDEAEV-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.46
Rot. Bonds5

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 659695) has the molecular formula C11H14F6N4O and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID659695
Molecular FormulaC11H14F6N4O
Molecular Weight332.25 g/mol
Exact Mass332.11
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESCC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6N4O/c1-9(10(12,13)14,11(15,16)17)20-8(22)19-3-2-5-21-6-4-18-7-21/h4,6-7H,2-3,5H2,1H3,(H2,19,20,22)
InChIKeyKJZQOMKBNDEAEV-UHFFFAOYSA-N
XLogP2.46
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.46
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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Related Compounds

1-(3-(1H-imidazol-1-yl)propyl)-3-(1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl)urea
CID 659593
N-(2,2,2-trifluoroethyl)-1H-imidazole-1-carboxamide
CID 39871269
N-[3-(1H-imidazol-1-yl)propyl]-N'-[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]urea
CID 2969946
N-butyl-1H-imidazole-1-carboxamide
CID 12394419
N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 3494332
N-butyl-2-methylimidazole-1-carboxamide
CID 44306463
N-[2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)ethyl]-2-methylpropanamide
CID 47220680
N-(3-imidazol-1-ylpropyl)-2,4-dimethylpiperazine-1-carboxamide
CID 71877025
N-(3-imidazolylpropyl)propanamide
CID 4135721
N-(3-imidazol-1-ylpropyl)acetamide
CID 5197470
2-ethyl-N-propyl-1h-imidazole-1-carboxamide
CID 166451160
N1-(2-(2-methyl-1H-imidazol-1-yl)ethyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 49756144

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea (CID 659695) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea is CC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is KJZQOMKBNDEAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6N4O/c1-9(10(12,13)14,11(15,16)17)20-8(22)19-3-2-5-21-6-4-18-7-21/h4,6-7H,2-3,5H2,1H3,(H2,19,20,22).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 332.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 659695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).