3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea

C10H12BrFN2O — CID 67225137

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C10H12BrFN2O/c1-14(2)10(15)13-6-7-3-4-8(11)5-9(7)12/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyXSUDMIFCCOIRBR-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.36
Rot. Bonds2

About 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea

3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea (PubChem CID 67225137) has the molecular formula C10H12BrFN2O and a molecular weight of 275.12 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea
PubChem CID67225137
Molecular FormulaC10H12BrFN2O
Molecular Weight275.12 g/mol
Exact Mass274.01
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C10H12BrFN2O/c1-14(2)10(15)13-6-7-3-4-8(11)5-9(7)12/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyXSUDMIFCCOIRBR-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea (CID 67225137) is 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea?
The InChIKey is XSUDMIFCCOIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O/c1-14(2)10(15)13-6-7-3-4-8(11)5-9(7)12/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea?
3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea has a molecular weight of 275.12 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-1,1-dimethylurea is sourced from PubChem (CID 67225137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).