2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid

C15H13BrFNO2 — CID 84611405

IUPAC2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid
SMILESCc1cc(Nc2ccc(CC(=O)O)cc2F)ccc1Br
InChIInChI=1S/C15H13BrFNO2/c1-9-6-11(3-4-12(9)16)18-14-5-2-10(7-13(14)17)8-15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyNKGZTVVWSOZIAT-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.27
Rot. Bonds4

About 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid

2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid (PubChem CID 84611405) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid
PubChem CID84611405
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid
SMILESCc1cc(Nc2ccc(CC(=O)O)cc2F)ccc1Br
InChIInChI=1S/C15H13BrFNO2/c1-9-6-11(3-4-12(9)16)18-14-5-2-10(7-13(14)17)8-15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyNKGZTVVWSOZIAT-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid
CID 84611404
2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid
CID 84609783
2-[3-fluoro-4-(2-methylanilino)phenyl]acetic acid
CID 82300980
2-[4-(3-chloroanilino)-3-fluorophenyl]acetic acid
CID 95483501
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
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4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
4-amino-3-(4-bromo-3-methylanilino)benzoic acid
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5-amino-2-(4-bromo-3-methylanilino)benzamide
CID 61306866

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid (CID 84611405) is 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid is Cc1cc(Nc2ccc(CC(=O)O)cc2F)ccc1Br.
What is the InChIKey of 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid?
The InChIKey is NKGZTVVWSOZIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-6-11(3-4-12(9)16)18-14-5-2-10(7-13(14)17)8-15(19)20/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid?
2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid has a molecular weight of 338.18 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid is sourced from PubChem (CID 84611405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).