5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid

C14H11BrF2N2O2 — CID 107591034

IUPAC5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
SMILESCc1cc(F)c(Br)cc1Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C14H11BrF2N2O2/c1-6-2-10(17)8(15)4-12(6)19-13-5-9(16)7(14(20)21)3-11(13)18/h2-5,19H,18H2,1H3,(H,20,21)
InChIKeyHKNQFFCADHXPRA-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.06
Rot. Bonds3

About 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid

5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid (PubChem CID 107591034) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
PubChem CID107591034
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC Name5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
SMILESCc1cc(F)c(Br)cc1Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C14H11BrF2N2O2/c1-6-2-10(17)8(15)4-12(6)19-13-5-9(16)7(14(20)21)3-11(13)18/h2-5,19H,18H2,1H3,(H,20,21)
InChIKeyHKNQFFCADHXPRA-UHFFFAOYSA-N
XLogP4.06
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
2-amino-6-(5-bromo-4-fluoro-2-methylanilino)-3-fluorobenzoic acid
CID 107592847
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 107592865
4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide
CID 107590941
5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
CID 107618551
4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate
CID 114199958
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
5-amino-N-(4-bromo-2,5-difluorophenyl)-2,4-dimethylbenzamide
CID 107608755
2-amino-5-bromo-4-fluorobenzamide;2-amino-5-bromo-4-fluorobenzoic acid
CID 158167463

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid (CID 107591034) is 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid is Cc1cc(F)c(Br)cc1Nc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid?
The InChIKey is HKNQFFCADHXPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-6-2-10(17)8(15)4-12(6)19-13-5-9(16)7(14(20)21)3-11(13)18/h2-5,19H,18H2,1H3,(H,20,21).
What are the key properties of 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid?
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid has a molecular weight of 357.15 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid is sourced from PubChem (CID 107591034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).