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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Related Compounds

1-butyl-3-(2-propan-2-ylcyclohexyl)urea
CID 115610978
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 100897904
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504669
1-(3-methoxypropyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)urea
CID 91447915
(2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
CID 114007677
N-(2-propan-2-ylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958094
2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxamide
CID 78858799
2,2,3,3-tetrafluoro-N-(2-propan-2-ylcyclohexyl)propanamide
CID 103733541
2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64817862
1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504670
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-propan-2-ylcyclohexyl)urea
CID 111455212
2-[(2-propan-2-ylcyclohexyl)amino]ethyl carbamate
CID 83211755

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).