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

C15H13BrFNO2 — CID 84611404

IUPAC2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid
SMILESCc1cc(Br)ccc1Nc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C15H13BrFNO2/c1-9-6-11(16)3-5-13(9)18-14-4-2-10(7-12(14)17)8-15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyLDPZYFQEQSZLFU-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.27
Rot. Bonds4

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

2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid (PubChem CID 84611404) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid
PubChem CID84611404
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid
SMILESCc1cc(Br)ccc1Nc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C15H13BrFNO2/c1-9-6-11(16)3-5-13(9)18-14-4-2-10(7-12(14)17)8-15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyLDPZYFQEQSZLFU-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-[3-fluoro-4-(2-methylanilino)phenyl]acetic acid
CID 82300980
2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid
CID 84611405
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
2-[2-[(4-bromo-2-methylanilino)methyl]phenyl]acetic acid
CID 115461411
2-[4-(3-chloroanilino)-3-fluorophenyl]acetic acid
CID 95483501
N-(4-bromo-2-methylphenyl)-N'-(2,4-difluorophenyl)propanediamide
CID 108956659
2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
CID 58774916
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 55199010
2-[4-[(4-fluoro-2-methylanilino)methyl]phenyl]acetic acid
CID 103236050
3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
CID 43538414
4-(aminomethyl)-N-(4-chloro-2-methylphenyl)-2-fluoroaniline
CID 82303954

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid (CID 84611404) is 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid is Cc1cc(Br)ccc1Nc1ccc(CC(=O)O)cc1F.
What is the InChIKey of 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid?
The InChIKey is LDPZYFQEQSZLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-6-11(16)3-5-13(9)18-14-4-2-10(7-12(14)17)8-15(19)20/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid?
2-[4-(4-bromo-2-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-2-methylanilino)-3-fluorophenyl]acetic acid is sourced from PubChem (CID 84611404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).