4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid

C14H10BrF2NO3 — CID 82859212

IUPAC4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid
SMILESCOc1cc(Nc2c(F)cc(C(=O)O)cc2F)ccc1Br
InChIInChI=1S/C14H10BrF2NO3/c1-21-12-6-8(2-3-9(12)15)18-13-10(16)4-7(14(19)20)5-11(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeyXVWMNYDHDUCNAF-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.18
Rot. Bonds4

About 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid

4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid (PubChem CID 82859212) has the molecular formula C14H10BrF2NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid
PubChem CID82859212
Molecular FormulaC14H10BrF2NO3
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid
SMILESCOc1cc(Nc2c(F)cc(C(=O)O)cc2F)ccc1Br
InChIInChI=1S/C14H10BrF2NO3/c1-21-12-6-8(2-3-9(12)15)18-13-10(16)4-7(14(19)20)5-11(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeyXVWMNYDHDUCNAF-UHFFFAOYSA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzamide
CID 82867341
4-amino-N-(4-bromo-3-methoxyphenyl)-3,5-difluorobenzamide
CID 82859976
3,5-difluoro-4-(3-methylanilino)benzoic acid
CID 55159434
4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
CID 82757080
5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid
CID 82859024
4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
CID 82867493
2,6-difluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,4-diamine
CID 114837137
4-bromo-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzamide
CID 63997805
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498
2-chloro-6-(4-fluoro-3-methoxyanilino)pyridine-4-carboxylic acid
CID 114840067

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid (CID 82859212) is 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid is COc1cc(Nc2c(F)cc(C(=O)O)cc2F)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid?
The InChIKey is XVWMNYDHDUCNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO3/c1-21-12-6-8(2-3-9(12)15)18-13-10(16)4-7(14(19)20)5-11(13)17/h2-6,18H,1H3,(H,19,20).
What are the key properties of 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid?
4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid has a molecular weight of 358.14 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid is sourced from PubChem (CID 82859212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).