1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea

C12H20ClF3N4O2 — CID 142295405

IUPAC1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(OC(F)(F)F)CC1)NC1NCCC(Cl)N1
InChIInChI=1S/C12H20ClF3N4O2/c13-9-5-6-17-10(19-9)20-11(21)18-7-1-3-8(4-2-7)22-12(14,15)16/h7-10,17,19H,1-6H2,(H2,18,20,21)
InChIKeyDXERZZCDRXJLRH-UHFFFAOYSA-N
MW344.77 g/mol
LogP1.56
Rot. Bonds3

About 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 142295405) has the molecular formula C12H20ClF3N4O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID142295405
Molecular FormulaC12H20ClF3N4O2
Molecular Weight344.77 g/mol
Exact Mass344.12
IUPAC Name1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(OC(F)(F)F)CC1)NC1NCCC(Cl)N1
InChIInChI=1S/C12H20ClF3N4O2/c13-9-5-6-17-10(19-9)20-11(21)18-7-1-3-8(4-2-7)22-12(14,15)16/h7-10,17,19H,1-6H2,(H2,18,20,21)
InChIKeyDXERZZCDRXJLRH-UHFFFAOYSA-N
XLogP1.56
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 142295405) is 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea is O=C(NC1CCC(OC(F)(F)F)CC1)NC1NCCC(Cl)N1.
What is the InChIKey of 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is DXERZZCDRXJLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF3N4O2/c13-9-5-6-17-10(19-9)20-11(21)18-7-1-3-8(4-2-7)22-12(14,15)16/h7-10,17,19H,1-6H2,(H2,18,20,21).
What are the key properties of 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 344.77 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 142295405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).