3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea

C12H16BrFN2O3 — CID 110903881

IUPAC3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
SMILESCOCC(O)CN(C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O3/c1-16(6-9(17)7-19-2)12(18)15-11-4-3-8(13)5-10(11)14/h3-5,9,17H,6-7H2,1-2H3,(H,15,18)
InChIKeyVHBJBADGHITQNQ-UHFFFAOYSA-N
MW335.17 g/mol
LogP2.06
Rot. Bonds5

About 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea

3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea (PubChem CID 110903881) has the molecular formula C12H16BrFN2O3 and a molecular weight of 335.17 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
PubChem CID110903881
Molecular FormulaC12H16BrFN2O3
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
SMILESCOCC(O)CN(C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O3/c1-16(6-9(17)7-19-2)12(18)15-11-4-3-8(13)5-10(11)14/h3-5,9,17H,6-7H2,1-2H3,(H,15,18)
InChIKeyVHBJBADGHITQNQ-UHFFFAOYSA-N
XLogP2.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dichlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54979402
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 86837784
3-(4-chloro-3-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903939
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
CID 107796183
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 86838076
3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903895
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86837352
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639550
6-bromo-N-(2-hydroxy-3-methoxypropyl)-N-methylnaphthalene-2-carboxamide
CID 115283349

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea (CID 110903881) is 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea is COCC(O)CN(C)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
The InChIKey is VHBJBADGHITQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3/c1-16(6-9(17)7-19-2)12(18)15-11-4-3-8(13)5-10(11)14/h3-5,9,17H,6-7H2,1-2H3,(H,15,18).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea?
3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea has a molecular weight of 335.17 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea is sourced from PubChem (CID 110903881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).