[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C18H17BrFNO3 — CID 8975389

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(F)cc2Br)c(C)c1
InChIInChI=1S/C18H17BrFNO3/c1-10-4-7-16(11(2)8-10)21-17(22)12(3)24-18(23)14-6-5-13(20)9-15(14)19/h4-9,12H,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyQQILMEAEGMCHKG-LBPRGKRZSA-N
MW394.24 g/mol
LogP4.39
Rot. Bonds4

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8975389) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8975389
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(F)cc2Br)c(C)c1
InChIInChI=1S/C18H17BrFNO3/c1-10-4-7-16(11(2)8-10)21-17(22)12(3)24-18(23)14-6-5-13(20)9-15(14)19/h4-9,12H,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyQQILMEAEGMCHKG-LBPRGKRZSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975356
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619952
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55393655

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8975389) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(F)cc2Br)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is QQILMEAEGMCHKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-10-4-7-16(11(2)8-10)21-17(22)12(3)24-18(23)14-6-5-13(20)9-15(14)19/h4-9,12H,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 394.24 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8975389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).