1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea

C16H14BrFN2O — CID 108908245

IUPAC1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
SMILESO=C(N/C=C/c1ccc(F)cc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2O/c17-14-3-1-2-13(10-14)11-20-16(21)19-9-8-12-4-6-15(18)7-5-12/h1-10H,11H2,(H2,19,20,21)/b9-8+
InChIKeyALPULFONTUOTQB-CMDGGOBGSA-N
MW349.20 g/mol
LogP4.06
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea

1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea (PubChem CID 108908245) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
PubChem CID108908245
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
SMILESO=C(N/C=C/c1ccc(F)cc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2O/c17-14-3-1-2-13(10-14)11-20-16(21)19-9-8-12-4-6-15(18)7-5-12/h1-10H,11H2,(H2,19,20,21)/b9-8+
InChIKeyALPULFONTUOTQB-CMDGGOBGSA-N
XLogP4.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108908242
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(3-chlorophenyl)methyl]urea
CID 108907128
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-bromophenyl)methyl]urea
CID 108907130
1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108898959
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 108908056
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108906861
1-[(2-chlorophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108907964
1-[(3-fluorophenyl)methyl]-3-[(E)-prop-1-enyl]urea
CID 108909716
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[(4-methylphenyl)methyl]urea
CID 108906179
1-[(4-bromophenyl)methyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905638
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-prop-2-enylurea
CID 108908110
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea (CID 108908245) is 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea is O=C(N/C=C/c1ccc(F)cc1)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea?
The InChIKey is ALPULFONTUOTQB-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c17-14-3-1-2-13(10-14)11-20-16(21)19-9-8-12-4-6-15(18)7-5-12/h1-10H,11H2,(H2,19,20,21)/b9-8+.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea?
1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea has a molecular weight of 349.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea is sourced from PubChem (CID 108908245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).