1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea

C13H16BrFN2O3 — CID 119034430

IUPAC1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)NOCc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c14-12-6-10(15)4-3-9(12)8-20-17-13(18)16-7-11-2-1-5-19-11/h3-4,6,11H,1-2,5,7-8H2,(H2,16,17,18)
InChIKeyAOBRRZAQENKQAL-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.50
Rot. Bonds5

About 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea

1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea (PubChem CID 119034430) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea
PubChem CID119034430
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)NOCc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c14-12-6-10(15)4-3-9(12)8-20-17-13(18)16-7-11-2-1-5-19-11/h3-4,6,11H,1-2,5,7-8H2,(H2,16,17,18)
InChIKeyAOBRRZAQENKQAL-UHFFFAOYSA-N
XLogP2.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(3-fluorophenoxy)acetate
CID 2369928
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
3-fluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 75800008
5-fluoro-2-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95155012
2,5-difluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 134050539
1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95310612
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate
CID 42979661
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea (CID 119034430) is 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea is O=C(NCC1CCCO1)NOCc1ccc(F)cc1Br.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is AOBRRZAQENKQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c14-12-6-10(15)4-3-9(12)8-20-17-13(18)16-7-11-2-1-5-19-11/h3-4,6,11H,1-2,5,7-8H2,(H2,16,17,18).
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea?
1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 347.18 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 119034430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).