1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea

C16H14BrF2N3O2 — CID 86867232

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
SMILESCN(Cc1cc(Br)ccc1F)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14BrF2N3O2/c1-22(9-11-8-12(17)4-7-14(11)19)16(24)21-20-15(23)10-2-5-13(18)6-3-10/h2-8H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyWSEAFPGHYNCCJZ-UHFFFAOYSA-N
MW398.21 g/mol
LogP3.21
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea

1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea (PubChem CID 86867232) has the molecular formula C16H14BrF2N3O2 and a molecular weight of 398.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
PubChem CID86867232
Molecular FormulaC16H14BrF2N3O2
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
SMILESCN(Cc1cc(Br)ccc1F)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14BrF2N3O2/c1-22(9-11-8-12(17)4-7-14(11)19)16(24)21-20-15(23)10-2-5-13(18)6-3-10/h2-8H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyWSEAFPGHYNCCJZ-UHFFFAOYSA-N
XLogP3.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
3-[(4-fluorobenzoyl)amino]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 18144096
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
2-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 134053978
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
N-[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78852071
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
CID 86916189
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 55579436

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea (CID 86867232) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea is CN(Cc1cc(Br)ccc1F)C(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
The InChIKey is WSEAFPGHYNCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N3O2/c1-22(9-11-8-12(17)4-7-14(11)19)16(24)21-20-15(23)10-2-5-13(18)6-3-10/h2-8H,9H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea?
1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea has a molecular weight of 398.21 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea is sourced from PubChem (CID 86867232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).