3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea

C11H14BrFN2O — CID 78917173

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H14BrFN2O/c1-3-15(2)11(16)14-7-8-6-9(12)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyOAPFWPCAGOOUFQ-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.75
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea

3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea (PubChem CID 78917173) has the molecular formula C11H14BrFN2O and a molecular weight of 289.15 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
PubChem CID78917173
Molecular FormulaC11H14BrFN2O
Molecular Weight289.15 g/mol
Exact Mass288.03
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H14BrFN2O/c1-3-15(2)11(16)14-7-8-6-9(12)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyOAPFWPCAGOOUFQ-UHFFFAOYSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
CID 84599997
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186586
N-[(5-bromo-2-fluorophenyl)methyl]nonanamide
CID 65427676
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-5-fluorobenzamide
CID 63529302
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
CID 103020675
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]pentanamide
CID 61300631

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea (CID 78917173) is 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea is CCN(C)C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea?
The InChIKey is OAPFWPCAGOOUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O/c1-3-15(2)11(16)14-7-8-6-9(12)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea?
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea has a molecular weight of 289.15 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 78917173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).