4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid

C15H13BrFNO2 — CID 43364770

IUPAC4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(F)c1)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H13BrFNO2/c1-18(9-10-3-2-4-12(17)7-10)14-8-11(16)5-6-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyJZHYLBZELZUQLK-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.92
Rot. Bonds4

About 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid

4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 43364770) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID43364770
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(F)c1)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H13BrFNO2/c1-18(9-10-3-2-4-12(17)7-10)14-8-11(16)5-6-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyJZHYLBZELZUQLK-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
1-[5-bromo-2-[(3-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 82970103
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde
CID 61416401
3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
CID 80517596
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
CID 114895693
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid (CID 43364770) is 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1cccc(F)c1)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is JZHYLBZELZUQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-18(9-10-3-2-4-12(17)7-10)14-8-11(16)5-6-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 43364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).