[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

C20H21BrFNO3 — CID 46611105

IUPAC[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C20H21BrFNO3/c1-11(2)15-7-5-6-12(3)18(15)23-19(24)13(4)26-20(25)16-10-14(22)8-9-17(16)21/h5-11,13H,1-4H3,(H,23,24)
InChIKeyDTHOLIMXQBPFNT-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.20
Rot. Bonds5

About [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (PubChem CID 46611105) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
PubChem CID46611105
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C20H21BrFNO3/c1-11(2)15-7-5-6-12(3)18(15)23-19(24)13(4)26-20(25)16-10-14(22)8-9-17(16)21/h5-11,13H,1-4H3,(H,23,24)
InChIKeyDTHOLIMXQBPFNT-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568140
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 9440533
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968551
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987319
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648436
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (CID 46611105) is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The InChIKey is DTHOLIMXQBPFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-11(2)15-7-5-6-12(3)18(15)23-19(24)13(4)26-20(25)16-10-14(22)8-9-17(16)21/h5-11,13H,1-4H3,(H,23,24).
What are the key properties of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate has a molecular weight of 422.29 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 46611105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).