3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea

C13H18BrFN2O3 — CID 84598697

IUPAC3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
SMILESCN(CC(C)(CO)CO)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C13H18BrFN2O3/c1-13(7-18,8-19)6-17(2)12(20)16-11-9(14)4-3-5-10(11)15/h3-5,18-19H,6-8H2,1-2H3,(H,16,20)
InChIKeyITKXTIVWKSIXBY-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.04
Rot. Bonds5

About 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea

3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea (PubChem CID 84598697) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
PubChem CID84598697
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
SMILESCN(CC(C)(CO)CO)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C13H18BrFN2O3/c1-13(7-18,8-19)6-17(2)12(20)16-11-9(14)4-3-5-10(11)15/h3-5,18-19H,6-8H2,1-2H3,(H,16,20)
InChIKeyITKXTIVWKSIXBY-UHFFFAOYSA-N
XLogP2.04
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid
CID 107601936
3-amino-N-(2-bromo-6-fluorophenyl)-3-methylbutanamide
CID 107599929
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide
CID 107599820
3-(2,6-dibromophenyl)-1-ethyl-1-methylurea
CID 103867576
2-amino-N-(2-bromo-6-fluorophenyl)butanamide
CID 107599827
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate
CID 107602508
2-bromo-N-(2,6-difluorophenyl)-2-methylpropanamide
CID 82110411
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
N-(2-bromo-6-fluorophenyl)-2-ethoxyacetamide
CID 71859325

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
The IUPAC name of 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea (CID 84598697) is 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
The canonical SMILES for 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea is CN(CC(C)(CO)CO)C(=O)Nc1c(F)cccc1Br.
What is the InChIKey of 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
The InChIKey is ITKXTIVWKSIXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-13(7-18,8-19)6-17(2)12(20)16-11-9(14)4-3-5-10(11)15/h3-5,18-19H,6-8H2,1-2H3,(H,16,20).
What are the key properties of 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea?
3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea has a molecular weight of 349.20 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 84598697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).