1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea

C10H12BrFN2O2 — CID 19780529

IUPAC1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H12BrFN2O2/c1-6(14(16)10(15)13-2)7-3-4-9(12)8(11)5-7/h3-6,16H,1-2H3,(H,13,15)
InChIKeyWGOCKCZTQKNRJT-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.68
Rot. Bonds2

About 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea

1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea (PubChem CID 19780529) has the molecular formula C10H12BrFN2O2 and a molecular weight of 291.12 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea
PubChem CID19780529
Molecular FormulaC10H12BrFN2O2
Molecular Weight291.12 g/mol
Exact Mass290.01
IUPAC Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H12BrFN2O2/c1-6(14(16)10(15)13-2)7-3-4-9(12)8(11)5-7/h3-6,16H,1-2H3,(H,13,15)
InChIKeyWGOCKCZTQKNRJT-UHFFFAOYSA-N
XLogP2.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-bromophenyl)ethyl]-N-hydroxyurea
CID 10634989
N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)propanamide
CID 47208514
US20250002452, Example 16
CID 169150549
N-[(3-bromophenyl)(phenyl)methyl]urea
CID 2850260
N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
CID 2495387
1-[1-(2-Bromophenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 16363199
1-[(4-Bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
CID 56787592
3-[(2-Bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea
CID 56825712
1-[1-(3-Bromo-4-fluorophenyl)propan-2-yl]-3-(2-cyanopropyl)urea
CID 84599663
3-[(4-Bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
CID 91661468
4-(5-bromo-2-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 9970066
4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10110355

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea (CID 19780529) is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea is CNC(=O)N(O)C(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea?
The InChIKey is WGOCKCZTQKNRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O2/c1-6(14(16)10(15)13-2)7-3-4-9(12)8(11)5-7/h3-6,16H,1-2H3,(H,13,15).
What are the key properties of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea?
1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea has a molecular weight of 291.12 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 19780529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).