1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea

C8H9BrFN3O — CID 115192697

IUPAC1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
SMILESNNC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C8H9BrFN3O/c9-6-1-2-7(10)5(3-6)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
InChIKeyTXUXWTNJEYLTHO-UHFFFAOYSA-N
MW262.08 g/mol
LogP1.26
Rot. Bonds2

About 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea

1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea (PubChem CID 115192697) has the molecular formula C8H9BrFN3O and a molecular weight of 262.08 g/mol. Its IUPAC name is 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
PubChem CID115192697
Molecular FormulaC8H9BrFN3O
Molecular Weight262.08 g/mol
Exact Mass260.99
IUPAC Name1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
SMILESNNC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C8H9BrFN3O/c9-6-1-2-7(10)5(3-6)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
InChIKeyTXUXWTNJEYLTHO-UHFFFAOYSA-N
XLogP1.26
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
2-amino-4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzamide
CID 79722261
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
1-(5-bromo-2-fluorophenyl)-N-(hydrazinylmethyl)methanamine
CID 115260847
N-(2-aminoethyl)-2-(5-bromo-2-fluorophenyl)acetamide
CID 82648185
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-5-fluorobenzamide
CID 63529302
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-difluorobenzamide
CID 62650266

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea?
The IUPAC name of 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea (CID 115192697) is 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea is NNC(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea?
The InChIKey is TXUXWTNJEYLTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFN3O/c9-6-1-2-7(10)5(3-6)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea?
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea has a molecular weight of 262.08 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea is sourced from PubChem (CID 115192697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).