2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea

C10H13BrFN3O — CID 83111406

IUPAC2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea
SMILESNC(=O)NCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFN3O/c11-8-5-7(1-2-9(8)12)6-14-3-4-15-10(13)16/h1-2,5,14H,3-4,6H2,(H3,13,15,16)
InChIKeyUMCINDYBDVUSKA-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.35
Rot. Bonds5

About 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea

2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea (PubChem CID 83111406) has the molecular formula C10H13BrFN3O and a molecular weight of 290.14 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea
PubChem CID83111406
Molecular FormulaC10H13BrFN3O
Molecular Weight290.14 g/mol
Exact Mass289.02
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea
SMILESNC(=O)NCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFN3O/c11-8-5-7(1-2-9(8)12)6-14-3-4-15-10(13)16/h1-2,5,14H,3-4,6H2,(H3,13,15,16)
InChIKeyUMCINDYBDVUSKA-UHFFFAOYSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-fluorophenyl)methylurea
CID 131036089
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
3-[(3-bromo-4-fluorophenyl)methylamino]-2-hydroxypropanamide
CID 106171977
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439
2-[(3-bromo-4-fluorophenyl)methylamino]-N-ethylacetamide
CID 43398957
2-(3-bromo-4-fluorophenyl)-N-[2-(ethylamino)ethyl]acetamide
CID 119507812
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
N-[(3-bromo-4-fluorophenyl)methyl]propanamide
CID 91448069
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea (CID 83111406) is 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea is NC(=O)NCCNCc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea?
The InChIKey is UMCINDYBDVUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3O/c11-8-5-7(1-2-9(8)12)6-14-3-4-15-10(13)16/h1-2,5,14H,3-4,6H2,(H3,13,15,16).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea?
2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea has a molecular weight of 290.14 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea is sourced from PubChem (CID 83111406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).