3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea

C11H12BrF3N2O — CID 56825712

IUPAC3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea
SMILESCN(CC(F)F)C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrF3N2O/c1-17(6-10(14)15)11(18)16-5-7-4-8(13)2-3-9(7)12/h2-4,10H,5-6H2,1H3,(H,16,18)
InChIKeyIRAFKPQAWPPKNN-UHFFFAOYSA-N
MW325.13 g/mol
LogP2.99
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea

3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea (PubChem CID 56825712) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea
PubChem CID56825712
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC Name3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea
SMILESCN(CC(F)F)C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrF3N2O/c1-17(6-10(14)15)11(18)16-5-7-4-8(13)2-3-9(7)12/h2-4,10H,5-6H2,1H3,(H,16,18)
InChIKeyIRAFKPQAWPPKNN-UHFFFAOYSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea (CID 56825712) is 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea is CN(CC(F)F)C(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea?
The InChIKey is IRAFKPQAWPPKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-17(6-10(14)15)11(18)16-5-7-4-8(13)2-3-9(7)12/h2-4,10H,5-6H2,1H3,(H,16,18).
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea?
3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea has a molecular weight of 325.13 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea is sourced from PubChem (CID 56825712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).