5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid

C14H11BrFNO2 — CID 114895693

IUPAC5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
SMILESCN(c1cccc(F)c1)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H11BrFNO2/c1-17(11-4-2-3-10(16)8-11)13-6-5-9(15)7-12(13)14(18)19/h2-8H,1H3,(H,18,19)
InChIKeyQWSFFLCDSZELHR-UHFFFAOYSA-N
MW324.15 g/mol
LogP4.05
Rot. Bonds3

About 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid

5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid (PubChem CID 114895693) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
PubChem CID114895693
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC Name5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
SMILESCN(c1cccc(F)c1)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H11BrFNO2/c1-17(11-4-2-3-10(16)8-11)13-6-5-9(15)7-12(13)14(18)19/h2-8H,1H3,(H,18,19)
InChIKeyQWSFFLCDSZELHR-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid
CID 114895690
4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
CID 62120793
2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid
CID 175402929
2-chloro-6-(3-fluoro-N-methylanilino)benzoic acid
CID 55091087
3-amino-2-(3-fluoro-N-methylanilino)benzoic acid
CID 112578745
4-fluoro-2-(N-methylanilino)benzoic acid
CID 83721799
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
2-amino-4-bromo-N-(3-fluorophenyl)-N-methylbenzamide
CID 79722420
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide
CID 158616981
3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76930880

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid?
The IUPAC name of 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid (CID 114895693) is 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid is CN(c1cccc(F)c1)c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid?
The InChIKey is QWSFFLCDSZELHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c1-17(11-4-2-3-10(16)8-11)13-6-5-9(15)7-12(13)14(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid?
5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid has a molecular weight of 324.15 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid is sourced from PubChem (CID 114895693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).