2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid

C15H13BrFNO2 — CID 107539980

IUPAC2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-3-2-4-10(7-9)8-18-12-6-5-11(15(19)20)13(16)14(12)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyHGQFPEOOAHJNQF-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.21
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid

2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid (PubChem CID 107539980) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
PubChem CID107539980
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-3-2-4-10(7-9)8-18-12-6-5-11(15(19)20)13(16)14(12)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyHGQFPEOOAHJNQF-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
6-methyl-2-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid
CID 25109943
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol
CID 118500241
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid (CID 107539980) is 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid is Cc1cccc(CNc2ccc(C(=O)O)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
The InChIKey is HGQFPEOOAHJNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-3-2-4-10(7-9)8-18-12-6-5-11(15(19)20)13(16)14(12)17/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 107539980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).