1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C15H9BrF6N2O — CID 164946936

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)
InChIKeyJNXRIZGKBXONEK-UHFFFAOYSA-N
MW427.14 g/mol
LogP6.13
Rot. Bonds2

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 164946936) has the molecular formula C15H9BrF6N2O and a molecular weight of 427.14 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID164946936
Molecular FormulaC15H9BrF6N2O
Molecular Weight427.14 g/mol
Exact Mass425.98
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)
InChIKeyJNXRIZGKBXONEK-UHFFFAOYSA-N
XLogP6.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.14
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(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-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 164946936) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JNXRIZGKBXONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25).
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 427.14 g/mol, XLogP of 6.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164946936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).