2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid

C16H12BrF2NO4 — CID 18468205

IUPAC2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C(=O)N(F)Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrF2NO4/c17-11-3-1-10(2-4-11)8-20(19)16(23)13-7-12(18)5-6-14(13)24-9-15(21)22/h1-7H,8-9H2,(H,21,22)
InChIKeyPXZQPUHWFFEHEN-UHFFFAOYSA-N
MW400.18 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid

2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid (PubChem CID 18468205) has the molecular formula C16H12BrF2NO4 and a molecular weight of 400.18 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid
PubChem CID18468205
Molecular FormulaC16H12BrF2NO4
Molecular Weight400.18 g/mol
Exact Mass398.99
IUPAC Name2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C(=O)N(F)Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrF2NO4/c17-11-3-1-10(2-4-11)8-20(19)16(23)13-7-12(18)5-6-14(13)24-9-15(21)22/h1-7H,8-9H2,(H,21,22)
InChIKeyPXZQPUHWFFEHEN-UHFFFAOYSA-N
XLogP3.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid (CID 18468205) is 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C(=O)N(F)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid?
The InChIKey is PXZQPUHWFFEHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO4/c17-11-3-1-10(2-4-11)8-20(19)16(23)13-7-12(18)5-6-14(13)24-9-15(21)22/h1-7H,8-9H2,(H,21,22).
What are the key properties of 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid?
2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid has a molecular weight of 400.18 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methyl-fluorocarbamoyl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 18468205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).