3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea

C15H20BrFN2O2 — CID 86826115

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O2/c1-19(10-13-4-2-3-7-21-13)15(20)18-9-11-8-12(16)5-6-14(11)17/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,18,20)
InChIKeyHXOITVKORJTCFG-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.30
Rot. Bonds4

About 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea

3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea (PubChem CID 86826115) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea
PubChem CID86826115
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O2/c1-19(10-13-4-2-3-7-21-13)15(20)18-9-11-8-12(16)5-6-14(11)17/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,18,20)
InChIKeyHXOITVKORJTCFG-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea (CID 86826115) is 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea is CN(CC1CCCCO1)C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The InChIKey is HXOITVKORJTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-19(10-13-4-2-3-7-21-13)15(20)18-9-11-8-12(16)5-6-14(11)17/h5-6,8,13H,2-4,7,9-10H2,1H3,(H,18,20).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea has a molecular weight of 359.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-1-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 86826115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).