4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid

C13H7BrF3NO2 — CID 63537645

IUPAC4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H7BrF3NO2/c14-8-5-7(15)1-2-11(8)18-12-9(16)3-6(13(19)20)4-10(12)17/h1-5,18H,(H,19,20)
InChIKeyQASNQYBGHWWHSJ-UHFFFAOYSA-N
MW346.10 g/mol
LogP4.31
Rot. Bonds3

About 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid

4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid (PubChem CID 63537645) has the molecular formula C13H7BrF3NO2 and a molecular weight of 346.10 g/mol. Its IUPAC name is 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
PubChem CID63537645
Molecular FormulaC13H7BrF3NO2
Molecular Weight346.10 g/mol
Exact Mass344.96
IUPAC Name4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H7BrF3NO2/c14-8-5-7(15)1-2-11(8)18-12-9(16)3-6(13(19)20)4-10(12)17/h1-5,18H,(H,19,20)
InChIKeyQASNQYBGHWWHSJ-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluoroanilino)-3,5-difluorobenzoic acid
CID 63183808
3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
CID 63183976
3,5-difluoro-4-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766747
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
CID 82757080
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
CID 107193652
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
CID 81283463
4-(2,4-dimethylanilino)-3,5-difluorobenzoic acid
CID 63539306
4-(2,5-dichloroanilino)-3,5-difluorobenzoic acid
CID 63528498
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485
3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid
CID 63526952
4-bromo-N-(2-bromo-4-fluorophenyl)-3-fluorobenzamide
CID 47421840

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid (CID 63537645) is 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1.
What is the InChIKey of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid?
The InChIKey is QASNQYBGHWWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO2/c14-8-5-7(15)1-2-11(8)18-12-9(16)3-6(13(19)20)4-10(12)17/h1-5,18H,(H,19,20).
What are the key properties of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid?
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid has a molecular weight of 346.10 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63537645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).