1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea

C10H12F6N4O — CID 2969946

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6N4O/c11-9(12,13)7(10(14,15)16)19-8(21)18-2-1-4-20-5-3-17-6-20/h3,5-7H,1-2,4H2,(H2,18,19,21)
InChIKeyXFPBTRXRMAUCAD-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.07
Rot. Bonds5

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

1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 2969946) has the molecular formula C10H12F6N4O and a molecular weight of 318.22 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID2969946
Molecular FormulaC10H12F6N4O
Molecular Weight318.22 g/mol
Exact Mass318.09
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6N4O/c11-9(12,13)7(10(14,15)16)19-8(21)18-2-1-4-20-5-3-17-6-20/h3,5-7H,1-2,4H2,(H2,18,19,21)
InChIKeyXFPBTRXRMAUCAD-UHFFFAOYSA-N
XLogP2.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.07
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-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea (CID 2969946) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)NC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is XFPBTRXRMAUCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N4O/c11-9(12,13)7(10(14,15)16)19-8(21)18-2-1-4-20-5-3-17-6-20/h3,5-7H,1-2,4H2,(H2,18,19,21).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea?
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 318.22 g/mol, XLogP of 2.07, 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-hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 2969946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).