1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea

C13H18F3N3O — CID 108896244

IUPAC1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O/c1-19(2)9-3-8-17-12(20)18-11-6-4-10(5-7-11)13(14,15)16/h4-7H,3,8-9H2,1-2H3,(H2,17,18,20)
InChIKeyAJMYWGIGSLVCAS-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.78
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 108896244) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID108896244
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O/c1-19(2)9-3-8-17-12(20)18-11-6-4-10(5-7-11)13(14,15)16/h4-7H,3,8-9H2,1-2H3,(H2,17,18,20)
InChIKeyAJMYWGIGSLVCAS-UHFFFAOYSA-N
XLogP2.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.78
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-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68918542
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68923663
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
2-N-[3-(dimethylamino)propyl]-4-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109084104
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 106308105

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 108896244) is 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea is CN(C)CCCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is AJMYWGIGSLVCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-19(2)9-3-8-17-12(20)18-11-6-4-10(5-7-11)13(14,15)16/h4-7H,3,8-9H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 289.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108896244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).