3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea

C13H18BrFN2O2 — CID 110910356

IUPAC3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H18BrFN2O2/c1-2-5-17(6-7-18)13(19)16-9-10-3-4-11(14)12(15)8-10/h3-4,8,18H,2,5-7,9H2,1H3,(H,16,19)
InChIKeyJXEWGAGLHXBKFG-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.50
Rot. Bonds6

About 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea

3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea (PubChem CID 110910356) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
PubChem CID110910356
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H18BrFN2O2/c1-2-5-17(6-7-18)13(19)16-9-10-3-4-11(14)12(15)8-10/h3-4,8,18H,2,5-7,9H2,1H3,(H,16,19)
InChIKeyJXEWGAGLHXBKFG-UHFFFAOYSA-N
XLogP2.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-tert-butylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910295
3-[(4-bromophenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111106652
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115593148
1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
CID 110908555
5-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81096018
1-ethyl-1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]urea
CID 110895646
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111117091
3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
CID 113409631
1-butyl-3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)urea
CID 110894614
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]urea
CID 86882347
3-amino-N-[(4-bromo-3-fluorophenyl)methyl]propanamide
CID 119307685
2-[(4-bromophenyl)methylcarbamoyl-propylamino]acetic acid
CID 61194395

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea (CID 110910356) is 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea is CCCN(CCO)C(=O)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The InChIKey is JXEWGAGLHXBKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-2-5-17(6-7-18)13(19)16-9-10-3-4-11(14)12(15)8-10/h3-4,8,18H,2,5-7,9H2,1H3,(H,16,19).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea has a molecular weight of 333.20 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea is sourced from PubChem (CID 110910356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).