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

C14H10BrF2NO2 — CID 82757080

IUPAC4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
SMILESCc1ccc(Br)c(Nc2c(F)cc(C(=O)O)cc2F)c1
InChIInChI=1S/C14H10BrF2NO2/c1-7-2-3-9(15)12(4-7)18-13-10(16)5-8(14(19)20)6-11(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeySOIRHDNQPVZALX-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.48
Rot. Bonds3

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

4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid (PubChem CID 82757080) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
PubChem CID82757080
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
SMILESCc1ccc(Br)c(Nc2c(F)cc(C(=O)O)cc2F)c1
InChIInChI=1S/C14H10BrF2NO2/c1-7-2-3-9(15)12(4-7)18-13-10(16)5-8(14(19)20)6-11(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeySOIRHDNQPVZALX-UHFFFAOYSA-N
XLogP4.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-dimethylanilino)-3,5-difluorobenzoic acid
CID 63539306
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
CID 63537645
3,5-difluoro-4-(3-methylanilino)benzoic acid
CID 55159434
3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
CID 63183976
4-amino-3-(2-bromo-5-methylanilino)benzoic acid
CID 82796286
4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid
CID 82859212
4-(2,4-difluoroanilino)-3,5-difluorobenzoic acid
CID 63183808
4-(2,5-dichloroanilino)-3,5-difluorobenzoic acid
CID 63528498
4-[2-(dimethylamino)anilino]-3,5-difluorobenzoic acid
CID 106760102
4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
CID 63461641
2-amino-5-(2-bromo-5-methylanilino)benzoic acid
CID 82766993
4-amino-N-(2-bromo-5-methylphenyl)-3-fluorobenzamide
CID 82761895

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid (CID 82757080) is 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid is Cc1ccc(Br)c(Nc2c(F)cc(C(=O)O)cc2F)c1.
What is the InChIKey of 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid?
The InChIKey is SOIRHDNQPVZALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c1-7-2-3-9(15)12(4-7)18-13-10(16)5-8(14(19)20)6-11(13)17/h2-6,18H,1H3,(H,19,20).
What are the key properties of 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid?
4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid has a molecular weight of 342.14 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid is sourced from PubChem (CID 82757080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).