3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea

C10H11BrF2N2O2 — CID 99827353

IUPAC3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H11BrF2N2O2/c1-15(2-3-16)10(17)14-9-4-6(11)7(12)5-8(9)13/h4-5,16H,2-3H2,1H3,(H,14,17)
InChIKeyWYHNGIUNGBHGRD-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.18
Rot. Bonds3

About 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea

3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 99827353) has the molecular formula C10H11BrF2N2O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea
PubChem CID99827353
Molecular FormulaC10H11BrF2N2O2
Molecular Weight309.11 g/mol
Exact Mass308.00
IUPAC Name3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H11BrF2N2O2/c1-15(2-3-16)10(17)14-9-4-6(11)7(12)5-8(9)13/h4-5,16H,2-3H2,1H3,(H,14,17)
InChIKeyWYHNGIUNGBHGRD-UHFFFAOYSA-N
XLogP2.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 102854452
3-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dimethylurea
CID 103269164
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431465
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea
CID 102846812
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111117091
2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425390
2-[(5-bromo-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43555976
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea (CID 99827353) is 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea is CN(CCO)C(=O)Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is WYHNGIUNGBHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2/c1-15(2-3-16)10(17)14-9-4-6(11)7(12)5-8(9)13/h4-5,16H,2-3H2,1H3,(H,14,17).
What are the key properties of 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea?
3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 309.11 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 99827353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).