1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C15H22F3N3O — CID 47034718

IUPAC1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCc1cc(C)cc(NC(=O)NCCCN(C)CC(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O/c1-11-7-12(2)9-13(8-11)20-14(22)19-5-4-6-21(3)10-15(16,17)18/h7-9H,4-6,10H2,1-3H3,(H2,19,20,22)
InChIKeyIDNFGPROAHMHRO-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.31
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 47034718) has the molecular formula C15H22F3N3O and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID47034718
Molecular FormulaC15H22F3N3O
Molecular Weight317.35 g/mol
Exact Mass317.17
IUPAC Name1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCc1cc(C)cc(NC(=O)NCCCN(C)CC(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O/c1-11-7-12(2)9-13(8-11)20-14(22)19-5-4-6-21(3)10-15(16,17)18/h7-9H,4-6,10H2,1-3H3,(H2,19,20,22)
InChIKeyIDNFGPROAHMHRO-UHFFFAOYSA-N
XLogP3.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.31
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-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47206096
1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034682
N,N,4-trimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
CID 51116577
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 55701940
N-[3-(dimethylamino)propyl]-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108960576
N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
CID 55809066
1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 111438270
2-amino-2-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]acetamide;dihydrochloride
CID 120669782
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
1-(3,5-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47194755
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 47034718) is 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is Cc1cc(C)cc(NC(=O)NCCCN(C)CC(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is IDNFGPROAHMHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-11-7-12(2)9-13(8-11)20-14(22)19-5-4-6-21(3)10-15(16,17)18/h7-9H,4-6,10H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 317.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 47034718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).