1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea

C13H23F3N2O2 — CID 75521269

IUPAC1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC(C)OCCNC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)20-8-7-17-12(19)18-11-5-3-10(4-6-11)13(14,15)16/h9-11H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyLELYGISMRKBMNK-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.83
Rot. Bonds5

About 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea

1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 75521269) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID75521269
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC(C)OCCNC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)20-8-7-17-12(19)18-11-5-3-10(4-6-11)13(14,15)16/h9-11H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyLELYGISMRKBMNK-UHFFFAOYSA-N
XLogP2.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.83
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-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 75521269) is 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea is CC(C)OCCNC(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is LELYGISMRKBMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-9(2)20-8-7-17-12(19)18-11-5-3-10(4-6-11)13(14,15)16/h9-11H,3-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 296.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethyl)-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 75521269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).