3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid

C15H11BrFNO4 — CID 45447437

IUPAC3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1Br)Nc1ccccc1F
InChIInChI=1S/C15H11BrFNO4/c16-10-7-9(15(20)21)5-6-13(10)22-8-14(19)18-12-4-2-1-3-11(12)17/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyYUQWQFXNQIPYFC-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.30
Rot. Bonds5

About 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid

3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid (PubChem CID 45447437) has the molecular formula C15H11BrFNO4 and a molecular weight of 368.16 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
PubChem CID45447437
Molecular FormulaC15H11BrFNO4
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1Br)Nc1ccccc1F
InChIInChI=1S/C15H11BrFNO4/c16-10-7-9(15(20)21)5-6-13(10)22-8-14(19)18-12-4-2-1-3-11(12)17/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyYUQWQFXNQIPYFC-UHFFFAOYSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-(2-fluorophenyl)acetamide
CID 4960694
2-(2-bromo-4-chlorophenoxy)-N-(2-fluorophenyl)acetamide
CID 2627508
2-[2-bromo-4-(hydroxyiminomethyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 4025119
4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 99989728
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707266
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
2-(4-bromo-2-propan-2-ylphenoxy)-N-(2-fluorophenyl)acetamide
CID 17188911
2-[(2-bromo-3-pyridinyl)oxy]-N-(2-fluorophenyl)acetamide
CID 65102015
N-(2-aminophenyl)-2-(2,4-dibromophenoxy)acetamide
CID 64720408
2-(2-bromo-4,6-dichlorophenoxy)-N-(2-fluorophenyl)acetamide
CID 17095373
2-(4-bromo-2,3,5-trimethylphenoxy)-N-(2-fluorophenyl)acetamide
CID 4650894

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid (CID 45447437) is 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid is O=C(COc1ccc(C(=O)O)cc1Br)Nc1ccccc1F.
What is the InChIKey of 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is YUQWQFXNQIPYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO4/c16-10-7-9(15(20)21)5-6-13(10)22-8-14(19)18-12-4-2-1-3-11(12)17/h1-7H,8H2,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid?
3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 368.16 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 45447437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).