1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C16H28F3N3O3 — CID 86993280

IUPAC1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C16H28F3N3O3/c17-16(18,19)13-25-9-6-20-14(23)21-12-15(4-2-1-3-5-15)22-7-10-24-11-8-22/h1-13H2,(H2,20,21,23)
InChIKeyXTMVYXAOPNHEIH-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.90
Rot. Bonds7

About 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 86993280) has the molecular formula C16H28F3N3O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID86993280
Molecular FormulaC16H28F3N3O3
Molecular Weight367.41 g/mol
Exact Mass367.21
IUPAC Name1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C16H28F3N3O3/c17-16(18,19)13-25-9-6-20-14(23)21-12-15(4-2-1-3-5-15)22-7-10-24-11-8-22/h1-13H2,(H2,20,21,23)
InChIKeyXTMVYXAOPNHEIH-UHFFFAOYSA-N
XLogP1.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 86993280) is 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is O=C(NCCOCC(F)(F)F)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is XTMVYXAOPNHEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O3/c17-16(18,19)13-25-9-6-20-14(23)21-12-15(4-2-1-3-5-15)22-7-10-24-11-8-22/h1-13H2,(H2,20,21,23).
What are the key properties of 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 367.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 86993280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).