1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

C16H15BrFN3O — CID 77105264

IUPAC1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)c(F)c1
InChIInChI=1S/C16H15BrFN3O/c1-10-4-3-5-11(2)15(10)20-16(22)21-19-9-12-6-7-13(17)14(18)8-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeyRRMOJHOIRNCYHJ-DJKKODMXSA-N
MW364.22 g/mol
LogP4.36
Rot. Bonds3

About 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 77105264) has the molecular formula C16H15BrFN3O and a molecular weight of 364.22 g/mol. Its IUPAC name is 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID77105264
Molecular FormulaC16H15BrFN3O
Molecular Weight364.22 g/mol
Exact Mass363.04
IUPAC Name1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)c(F)c1
InChIInChI=1S/C16H15BrFN3O/c1-10-4-3-5-11(2)15(10)20-16(22)21-19-9-12-6-7-13(17)14(18)8-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeyRRMOJHOIRNCYHJ-DJKKODMXSA-N
XLogP4.36
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 77105264) is 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)c(F)c1.
What is the InChIKey of 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is RRMOJHOIRNCYHJ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15BrFN3O/c1-10-4-3-5-11(2)15(10)20-16(22)21-19-9-12-6-7-13(17)14(18)8-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9+.
What are the key properties of 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 364.22 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 77105264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).