1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C15H27F3N2O2 — CID 86888627

IUPAC1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCC(C)C1CCCCC1NC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C15H27F3N2O2/c1-11(2)12-6-3-4-7-13(12)20-14(21)19-8-5-9-22-10-15(16,17)18/h11-13H,3-10H2,1-2H3,(H2,19,20,21)
InChIKeyRORHFIOSPFIEGG-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.47
Rot. Bonds7

About 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 86888627) has the molecular formula C15H27F3N2O2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID86888627
Molecular FormulaC15H27F3N2O2
Molecular Weight324.39 g/mol
Exact Mass324.20
IUPAC Name1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCC(C)C1CCCCC1NC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C15H27F3N2O2/c1-11(2)12-6-3-4-7-13(12)20-14(21)19-8-5-9-22-10-15(16,17)18/h11-13H,3-10H2,1-2H3,(H2,19,20,21)
InChIKeyRORHFIOSPFIEGG-UHFFFAOYSA-N
XLogP3.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 86888627) is 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is CC(C)C1CCCCC1NC(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is RORHFIOSPFIEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O2/c1-11(2)12-6-3-4-7-13(12)20-14(21)19-8-5-9-22-10-15(16,17)18/h11-13H,3-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea has a molecular weight of 324.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 86888627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).