[4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea

C13H9BrF2N2O — CID 11595053

IUPAC[4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(Br)c(F)c2)cc1F
InChIInChI=1S/C13H9BrF2N2O/c14-9-3-1-7(5-10(9)15)8-2-4-12(11(16)6-8)18-13(17)19/h1-6H,(H3,17,18,19)
InChIKeySKBUTANQYXWCNX-UHFFFAOYSA-N
MW327.13 g/mol
LogP3.88
Rot. Bonds2

About [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea

[4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea (PubChem CID 11595053) has the molecular formula C13H9BrF2N2O and a molecular weight of 327.13 g/mol. Its IUPAC name is [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea.

Molecular Properties

Compound Name[4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea
PubChem CID11595053
Molecular FormulaC13H9BrF2N2O
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name[4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(Br)c(F)c2)cc1F
InChIInChI=1S/C13H9BrF2N2O/c14-9-3-1-7(5-10(9)15)8-2-4-12(11(16)6-8)18-13(17)19/h1-6H,(H3,17,18,19)
InChIKeySKBUTANQYXWCNX-UHFFFAOYSA-N
XLogP3.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea?
The IUPAC name of [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea (CID 11595053) is [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea.
What is the SMILES notation for [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea?
The canonical SMILES for [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea is NC(=O)Nc1ccc(-c2ccc(Br)c(F)c2)cc1F.
What is the InChIKey of [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea?
The InChIKey is SKBUTANQYXWCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O/c14-9-3-1-7(5-10(9)15)8-2-4-12(11(16)6-8)18-13(17)19/h1-6H,(H3,17,18,19).
What are the key properties of [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea?
[4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea has a molecular weight of 327.13 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-fluorophenyl)-2-fluorophenyl]urea is sourced from PubChem (CID 11595053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).