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

C11H12BrFN2O — CID 56787594

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
SMILESO=C(NCc1ccc(Br)cc1F)NC1CC1
InChIInChI=1S/C11H12BrFN2O/c12-8-2-1-7(10(13)5-8)6-14-11(16)15-9-3-4-9/h1-2,5,9H,3-4,6H2,(H2,14,15,16)
InChIKeyRKFYRECPZLEHLM-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.55
Rot. Bonds3

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

1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea (PubChem CID 56787594) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
PubChem CID56787594
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
SMILESO=C(NCc1ccc(Br)cc1F)NC1CC1
InChIInChI=1S/C11H12BrFN2O/c12-8-2-1-7(10(13)5-8)6-14-11(16)15-9-3-4-9/h1-2,5,9H,3-4,6H2,(H2,14,15,16)
InChIKeyRKFYRECPZLEHLM-UHFFFAOYSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea (CID 56787594) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea is O=C(NCc1ccc(Br)cc1F)NC1CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea?
The InChIKey is RKFYRECPZLEHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c12-8-2-1-7(10(13)5-8)6-14-11(16)15-9-3-4-9/h1-2,5,9H,3-4,6H2,(H2,14,15,16).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea?
1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea has a molecular weight of 287.13 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea is sourced from PubChem (CID 56787594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).