1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea

C20H16BrFN2O2 — CID 56683524

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1F
InChIInChI=1S/C20H16BrFN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
InChIKeyIVPSFAAKNGILAC-UHFFFAOYSA-N
MW415.26 g/mol
LogP5.53
Rot. Bonds4

About 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea

1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea (PubChem CID 56683524) has the molecular formula C20H16BrFN2O2 and a molecular weight of 415.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea
PubChem CID56683524
Molecular FormulaC20H16BrFN2O2
Molecular Weight415.26 g/mol
Exact Mass414.04
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1F
InChIInChI=1S/C20H16BrFN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
InChIKeyIVPSFAAKNGILAC-UHFFFAOYSA-N
XLogP5.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.26
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea
CID 53357475
1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(4-chlorophenyl)-3-phenylurea
CID 53357476
1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(2-chlorophenyl)-3-phenylurea
CID 56659708
1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea
CID 56663167
1-(2-Bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea
CID 56663546
1-[(3,5-Dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
CID 56663547
1-[(3,5-Dibromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea
CID 56666994
1-(4-Chlorophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea
CID 56666995
1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea
CID 56676857
1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(4-bromophenyl)-3-phenylurea
CID 56676858
1-[(3,5-Dibromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea
CID 56676859
1-(2-Chlorophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea
CID 56677261

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea (CID 56683524) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea is O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1F.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea?
The InChIKey is IVPSFAAKNGILAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea has a molecular weight of 415.26 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea is sourced from PubChem (CID 56683524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).