1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea

C15H15F3N4O2 — CID 144838239

IUPAC1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1OCc1ccccc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-7-4-8-12(22(20)14(23)21-19)13(11)24-9-10-5-2-1-3-6-10/h1-8H,9,19-20H2,(H,21,23)
InChIKeyKWOPFCQRALFEGN-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.55
Rot. Bonds4

About 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea

1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 144838239) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID144838239
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1OCc1ccccc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-7-4-8-12(22(20)14(23)21-19)13(11)24-9-10-5-2-1-3-6-10/h1-8H,9,19-20H2,(H,21,23)
InChIKeyKWOPFCQRALFEGN-UHFFFAOYSA-N
XLogP2.55
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-diamino-1-[2-phenylmethoxy-3-(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 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea (CID 144838239) is 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea is NNC(=O)N(N)c1cccc(C(F)(F)F)c1OCc1ccccc1.
What is the InChIKey of 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is KWOPFCQRALFEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)11-7-4-8-12(22(20)14(23)21-19)13(11)24-9-10-5-2-1-3-6-10/h1-8H,9,19-20H2,(H,21,23).
What are the key properties of 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea?
1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 340.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-phenylmethoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144838239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).