1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea

C12H16BrFN2O2 — CID 56787624

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2/c1-2-18-6-5-15-12(17)16-8-9-3-4-10(13)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16,17)
InChIKeyGHZLFVGKAZDTGJ-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.42
Rot. Bonds6

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea

1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea (PubChem CID 56787624) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
PubChem CID56787624
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2/c1-2-18-6-5-15-12(17)16-8-9-3-4-10(13)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16,17)
InChIKeyGHZLFVGKAZDTGJ-UHFFFAOYSA-N
XLogP2.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(acetylamino)(4-bromophenyl)methyl]acetamide
CID 2830161
1-[(4-Bromophenyl)methyl]-3-(oxolan-3-ylmethyl)urea
CID 72139517
1-(4-Bromobenzyl)urea
CID 10609435
N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
CID 2495387
1-[(4-Fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)urea
CID 42935389
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-(2-methoxyethylcarbamoyl)acetamide
CID 47057317
1-[(4-Bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
CID 56787592
3-[(3-Bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 71879456
N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
CID 72137157
3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
CID 84595632
3-[(4-Bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
CID 91661468
1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 96516453

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea (CID 56787624) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea is CCOCCNC(=O)NCc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea?
The InChIKey is GHZLFVGKAZDTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-2-18-6-5-15-12(17)16-8-9-3-4-10(13)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea?
1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea has a molecular weight of 319.17 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea is sourced from PubChem (CID 56787624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).