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

C13H22ClF3N4O — CID 140900542

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C13H22ClF3N4O/c1-7-6-10(14)20-11(18-7)21-12(22)19-9-4-2-8(3-5-9)13(15,16)17/h7-11,18,20H,2-6H2,1H3,(H2,19,21,22)
InChIKeyRRNSGFREKKYRCE-UHFFFAOYSA-N
MW342.79 g/mol
LogP2.23
Rot. Bonds2

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

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900542) has the molecular formula C13H22ClF3N4O and a molecular weight of 342.79 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900542
Molecular FormulaC13H22ClF3N4O
Molecular Weight342.79 g/mol
Exact Mass342.14
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C13H22ClF3N4O/c1-7-6-10(14)20-11(18-7)21-12(22)19-9-4-2-8(3-5-9)13(15,16)17/h7-11,18,20H,2-6H2,1H3,(H2,19,21,22)
InChIKeyRRNSGFREKKYRCE-UHFFFAOYSA-N
XLogP2.23
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900410
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900423
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900432
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900472
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900478
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea
CID 140900501
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900512
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900544
1-[4-Methyl-6-(propylamino)-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900550
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea
CID 140900600
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900609
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 140900542) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea is CC1CC(Cl)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is RRNSGFREKKYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClF3N4O/c1-7-6-10(14)20-11(18-7)21-12(22)19-9-4-2-8(3-5-9)13(15,16)17/h7-11,18,20H,2-6H2,1H3,(H2,19,21,22).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 342.79 g/mol, XLogP of 2.23, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).