1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C16H16F3N3O — CID 4192693

IUPAC1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O/c1-22(2)12-9-7-11(8-10-12)20-15(23)21-14-6-4-3-5-13(14)16(17,18)19/h3-10H,1-2H3,(H2,20,21,23)
InChIKeyDHDSPLGFASWEOO-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.42
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4192693) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID4192693
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O/c1-22(2)12-9-7-11(8-10-12)20-15(23)21-14-6-4-3-5-13(14)16(17,18)19/h3-10H,1-2H3,(H2,20,21,23)
InChIKeyDHDSPLGFASWEOO-UHFFFAOYSA-N
XLogP4.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea 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)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 4192693) is 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is DHDSPLGFASWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-22(2)12-9-7-11(8-10-12)20-15(23)21-14-6-4-3-5-13(14)16(17,18)19/h3-10H,1-2H3,(H2,20,21,23).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 323.32 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4192693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).