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

C16H17BrFN3O — CID 51129478

IUPAC1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1cccc(CNC(=O)Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFN3O/c1-21(2)13-5-3-4-11(8-13)10-19-16(22)20-15-7-6-12(18)9-14(15)17/h3-9H,10H2,1-2H3,(H2,19,20,22)
InChIKeyKYSUNHNREGMFKE-UHFFFAOYSA-N
MW366.23 g/mol
LogP3.98
Rot. Bonds4

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

1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea (PubChem CID 51129478) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea
PubChem CID51129478
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1cccc(CNC(=O)Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFN3O/c1-21(2)13-5-3-4-11(8-13)10-19-16(22)20-15-7-6-12(18)9-14(15)17/h3-9H,10H2,1-2H3,(H2,19,20,22)
InChIKeyKYSUNHNREGMFKE-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

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Related Compounds

1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
N-[[3-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 110472543
1-(2,4-difluorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63311976
1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 51290448
1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 62498968
1-[(3-fluorophenyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 108892644
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide
CID 110470657
1-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea
CID 86856486
1-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569
1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
1-[(3-bromophenyl)methyl]-3-(2-ethylphenyl)urea
CID 25236910

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea (CID 51129478) is 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea is CN(C)c1cccc(CNC(=O)Nc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea?
The InChIKey is KYSUNHNREGMFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c1-21(2)13-5-3-4-11(8-13)10-19-16(22)20-15-7-6-12(18)9-14(15)17/h3-9H,10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea?
1-(2-bromo-4-fluorophenyl)-3-[[3-(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-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea is sourced from PubChem (CID 51129478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).