3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid

C19H19BrFNO3 — CID 172682875

IUPAC3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid
SMILESCc1cccc(C(C)C)c1N(C(=O)CC(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H19BrFNO3/c1-11(2)14-6-4-5-12(3)19(14)22(17(23)10-18(24)25)13-7-8-16(21)15(20)9-13/h4-9,11H,10H2,1-3H3,(H,24,25)
InChIKeyAQIPSHSUQLNHSX-UHFFFAOYSA-N
MW408.27 g/mol
LogP5.16
Rot. Bonds5

About 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid

3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid (PubChem CID 172682875) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid
PubChem CID172682875
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid
SMILESCc1cccc(C(C)C)c1N(C(=O)CC(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H19BrFNO3/c1-11(2)14-6-4-5-12(3)19(14)22(17(23)10-18(24)25)13-7-8-16(21)15(20)9-13/h4-9,11H,10H2,1-3H3,(H,24,25)
InChIKeyAQIPSHSUQLNHSX-UHFFFAOYSA-N
XLogP5.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate
CID 167089429
methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate
CID 167089437
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
3-bromo-N-(2,6-dimethylphenyl)-4-fluorobenzamide
CID 103714167
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 100719936
3-(N-acetyl-2-methyl-6-propan-2-ylanilino)-N-(3-chlorophenyl)propanamide
CID 113126328
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)acetamide
CID 113154527
2-(N-acetyl-2-methyl-6-propan-2-ylanilino)-N,N-diethylacetamide
CID 113170295
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid
CID 122442062
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide
CID 21487534

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid (CID 172682875) is 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid is Cc1cccc(C(C)C)c1N(C(=O)CC(=O)O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid?
The InChIKey is AQIPSHSUQLNHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-11(2)14-6-4-5-12(3)19(14)22(17(23)10-18(24)25)13-7-8-16(21)15(20)9-13/h4-9,11H,10H2,1-3H3,(H,24,25).
What are the key properties of 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid?
3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid has a molecular weight of 408.27 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid is sourced from PubChem (CID 172682875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).