1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea

C15H12BrFN2O2 — CID 145361635

IUPAC1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C15H12BrFN2O2/c16-9-14(20)10-1-5-12(6-2-10)18-15(21)19-13-7-3-11(17)4-8-13/h1-8H,9H2,(H2,18,19,21)
InChIKeyBSQXFFQWWIBGEI-UHFFFAOYSA-N
MW351.18 g/mol
LogP4.05
Rot. Bonds4

About 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea

1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 145361635) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID145361635
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C15H12BrFN2O2/c16-9-14(20)10-1-5-12(6-2-10)18-15(21)19-13-7-3-11(17)4-8-13/h1-8H,9H2,(H2,18,19,21)
InChIKeyBSQXFFQWWIBGEI-UHFFFAOYSA-N
XLogP4.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea (CID 145361635) is 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is BSQXFFQWWIBGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c16-9-14(20)10-1-5-12(6-2-10)18-15(21)19-13-7-3-11(17)4-8-13/h1-8H,9H2,(H2,18,19,21).
What are the key properties of 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea?
1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 351.18 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoacetyl)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 145361635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).