2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid

C15H13BrFNO2 — CID 103267517

IUPAC2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
SMILESCc1cc(Br)c(F)cc1NCc1ccccc1C(=O)O
InChIInChI=1S/C15H13BrFNO2/c1-9-6-12(16)13(17)7-14(9)18-8-10-4-2-3-5-11(10)15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyNTCCRCMFPZBVJM-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.21
Rot. Bonds4

About 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid

2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid (PubChem CID 103267517) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
PubChem CID103267517
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
SMILESCc1cc(Br)c(F)cc1NCc1ccccc1C(=O)O
InChIInChI=1S/C15H13BrFNO2/c1-9-6-12(16)13(17)7-14(9)18-8-10-4-2-3-5-11(10)15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyNTCCRCMFPZBVJM-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

2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
2-[(3-bromo-5-methylanilino)methyl]benzoic acid
CID 107584215
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107609530
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 103256318
2-[(4-bromo-2-methylanilino)methyl]benzamide
CID 28572427
2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249817
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-2-phenylacetamide
CID 104898467

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid?
The IUPAC name of 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid (CID 103267517) is 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid?
The canonical SMILES for 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid is Cc1cc(Br)c(F)cc1NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid?
The InChIKey is NTCCRCMFPZBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-6-12(16)13(17)7-14(9)18-8-10-4-2-3-5-11(10)15(19)20/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid?
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]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-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 103267517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).