1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea

C14H24ClF3N4O2 — CID 142295299

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)C(C)C2)N1
InChIInChI=1S/C14H24ClF3N4O2/c1-7-5-9(3-4-10(7)24-14(16,17)18)20-13(23)22-12-19-8(2)6-11(15)21-12/h7-12,19,21H,3-6H2,1-2H3,(H2,20,22,23)
InChIKeyKMVGFWMXGRDNAN-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.20
Rot. Bonds3

About 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 142295299) has the molecular formula C14H24ClF3N4O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID142295299
Molecular FormulaC14H24ClF3N4O2
Molecular Weight372.82 g/mol
Exact Mass372.15
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)C(C)C2)N1
InChIInChI=1S/C14H24ClF3N4O2/c1-7-5-9(3-4-10(7)24-14(16,17)18)20-13(23)22-12-19-8(2)6-11(15)21-12/h7-12,19,21H,3-6H2,1-2H3,(H2,20,22,23)
InChIKeyKMVGFWMXGRDNAN-UHFFFAOYSA-N
XLogP2.20
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.20
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-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea (CID 142295299) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea is CC1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)C(C)C2)N1.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is KMVGFWMXGRDNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClF3N4O2/c1-7-5-9(3-4-10(7)24-14(16,17)18)20-13(23)22-12-19-8(2)6-11(15)21-12/h7-12,19,21H,3-6H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 372.82 g/mol, XLogP of 2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 142295299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).