1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea

C16H17BrFN3O — CID 51290448

IUPAC1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H17BrFN3O/c1-21(2)13-6-3-11(4-7-13)10-19-16(22)20-15-8-5-12(17)9-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,22)
InChIKeyYCYJJXCTVLUKRI-UHFFFAOYSA-N
MW366.23 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea

1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea (PubChem CID 51290448) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
PubChem CID51290448
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H17BrFN3O/c1-21(2)13-6-3-11(4-7-13)10-19-16(22)20-15-8-5-12(17)9-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,22)
InChIKeyYCYJJXCTVLUKRI-UHFFFAOYSA-N
XLogP3.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119
1-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569
methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate
CID 86994013
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea
CID 51129478
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 103706462
N-(4-bromo-2-fluorophenyl)-3-[(4-bromophenyl)methyl-methylamino]propanamide
CID 24588996
N-(4-bromo-2-fluorophenyl)-2-oxopropanamide
CID 144805374
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea (CID 51290448) is 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea is CN(C)c1ccc(CNC(=O)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
The InChIKey is YCYJJXCTVLUKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c1-21(2)13-6-3-11(4-7-13)10-19-16(22)20-15-8-5-12(17)9-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea has a molecular weight of 366.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea is sourced from PubChem (CID 51290448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).