2-(2-amino-5-bromo-4-fluoroanilino)ethylurea

C9H12BrFN4O — CID 116736207

IUPAC2-(2-amino-5-bromo-4-fluoroanilino)ethylurea
SMILESNC(=O)NCCNc1cc(Br)c(F)cc1N
InChIInChI=1S/C9H12BrFN4O/c10-5-3-8(7(12)4-6(5)11)14-1-2-15-9(13)16/h3-4,14H,1-2,12H2,(H3,13,15,16)
InChIKeyDYHFMNNLGZKROB-UHFFFAOYSA-N
MW291.12 g/mol
LogP1.25
Rot. Bonds4

About 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea

2-(2-amino-5-bromo-4-fluoroanilino)ethylurea (PubChem CID 116736207) has the molecular formula C9H12BrFN4O and a molecular weight of 291.12 g/mol. Its IUPAC name is 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea.

Molecular Properties

Compound Name2-(2-amino-5-bromo-4-fluoroanilino)ethylurea
PubChem CID116736207
Molecular FormulaC9H12BrFN4O
Molecular Weight291.12 g/mol
Exact Mass290.02
IUPAC Name2-(2-amino-5-bromo-4-fluoroanilino)ethylurea
SMILESNC(=O)NCCNc1cc(Br)c(F)cc1N
InChIInChI=1S/C9H12BrFN4O/c10-5-3-8(7(12)4-6(5)11)14-1-2-15-9(13)16/h3-4,14H,1-2,12H2,(H3,13,15,16)
InChIKeyDYHFMNNLGZKROB-UHFFFAOYSA-N
XLogP1.25
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-amino-5-bromo-4-fluoroanilino)ethyl]acetamide
CID 116735517
2-(2-amino-5-fluoro-4-iodoanilino)ethylurea
CID 83115916
2-[2-(2-amino-5-bromo-4-fluoroanilino)ethoxy]acetamide
CID 114161852
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)ethylurea
CID 83116533
3-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylpropanamide
CID 66110342
2-(2-amino-4-bromo-5-fluoroanilino)acetamide
CID 66111662
5-(2-amino-5-bromo-4-fluoroanilino)pentan-2-ol
CID 106119789
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
CID 116735859
2-(2-amino-5-bromo-4-fluoroanilino)-N-propan-2-ylacetamide
CID 116735525
3-(2-amino-4-bromo-5-fluoroanilino)-2-hydroxypropanamide
CID 106166702
4-bromo-2-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzene-1,2-diamine
CID 116735336
2-(2-amino-5-methoxyanilino)ethylurea
CID 83116899

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea?
The IUPAC name of 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea (CID 116736207) is 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea.
What is the SMILES notation for 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea?
The canonical SMILES for 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea is NC(=O)NCCNc1cc(Br)c(F)cc1N.
What is the InChIKey of 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea?
The InChIKey is DYHFMNNLGZKROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN4O/c10-5-3-8(7(12)4-6(5)11)14-1-2-15-9(13)16/h3-4,14H,1-2,12H2,(H3,13,15,16).
What are the key properties of 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea?
2-(2-amino-5-bromo-4-fluoroanilino)ethylurea has a molecular weight of 291.12 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromo-4-fluoroanilino)ethylurea is sourced from PubChem (CID 116736207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).