2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid

C15H13BrFNO3 — CID 107540192

IUPAC2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid
SMILESCOc1ccccc1N(C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C15H13BrFNO3/c1-18(10-5-3-4-6-12(10)21-2)11-8-7-9(15(19)20)13(16)14(11)17/h3-8H,1-2H3,(H,19,20)
InChIKeyVGFQDHRMYDZQLH-UHFFFAOYSA-N
MW354.18 g/mol
LogP4.06
Rot. Bonds4

About 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid

2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid (PubChem CID 107540192) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid
PubChem CID107540192
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Name2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid
SMILESCOc1ccccc1N(C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C15H13BrFNO3/c1-18(10-5-3-4-6-12(10)21-2)11-8-7-9(15(19)20)13(16)14(11)17/h3-8H,1-2H3,(H,19,20)
InChIKeyVGFQDHRMYDZQLH-UHFFFAOYSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540222
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
2-bromo-N-(2-methoxyphenyl)-N,3-dimethylbenzamide
CID 103853420
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
4-fluoro-2-(N-methylanilino)benzoic acid
CID 83721799
5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 114891662
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid (CID 107540192) is 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid is COc1ccccc1N(C)c1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid?
The InChIKey is VGFQDHRMYDZQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-18(10-5-3-4-6-12(10)21-2)11-8-7-9(15(19)20)13(16)14(11)17/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid?
2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid has a molecular weight of 354.18 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid is sourced from PubChem (CID 107540192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).