1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea

C15H13BrClFN2O2 — CID 3817748

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrClFN2O2/c1-22-14-5-3-10(17)7-13(14)20-15(21)19-8-9-2-4-12(18)11(16)6-9/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyWDCKMVGESGNXJG-UHFFFAOYSA-N
MW387.64 g/mol
LogP4.57
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea

1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea (PubChem CID 3817748) has the molecular formula C15H13BrClFN2O2 and a molecular weight of 387.64 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea
PubChem CID3817748
Molecular FormulaC15H13BrClFN2O2
Molecular Weight387.64 g/mol
Exact Mass385.98
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrClFN2O2/c1-22-14-5-3-10(17)7-13(14)20-15(21)19-8-9-2-4-12(18)11(16)6-9/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyWDCKMVGESGNXJG-UHFFFAOYSA-N
XLogP4.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea (CID 3817748) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea is COc1ccc(Cl)cc1NC(=O)NCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea?
The InChIKey is WDCKMVGESGNXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFN2O2/c1-22-14-5-3-10(17)7-13(14)20-15(21)19-8-9-2-4-12(18)11(16)6-9/h2-7H,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea?
1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea has a molecular weight of 387.64 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea is sourced from PubChem (CID 3817748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).