1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea

C12H16F3N3O — CID 154296957

IUPAC1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1ccc(N(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O/c1-16-11(19)18(4)8-5-6-10(17(2)3)9(7-8)12(13,14)15/h5-7H,1-4H3,(H,16,19)
InChIKeyXOMSARFAYYBYTO-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.55
Rot. Bonds2

About 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea

1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea (PubChem CID 154296957) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea
PubChem CID154296957
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1ccc(N(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O/c1-16-11(19)18(4)8-5-6-10(17(2)3)9(7-8)12(13,14)15/h5-7H,1-4H3,(H,16,19)
InChIKeyXOMSARFAYYBYTO-UHFFFAOYSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea?
The IUPAC name of 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea (CID 154296957) is 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea is CNC(=O)N(C)c1ccc(N(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea?
The InChIKey is XOMSARFAYYBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-16-11(19)18(4)8-5-6-10(17(2)3)9(7-8)12(13,14)15/h5-7H,1-4H3,(H,16,19).
What are the key properties of 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea?
1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea has a molecular weight of 275.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 154296957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).