[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

C16H11BrCl2FNO3 — CID 55417719

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H11BrCl2FNO3/c1-8(15(22)21-14-5-3-10(18)7-13(14)20)24-16(23)11-6-9(17)2-4-12(11)19/h2-8H,1H3,(H,21,22)
InChIKeyLLYFFBMOWFMMEH-UHFFFAOYSA-N
MW435.08 g/mol
LogP5.08
Rot. Bonds4

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (PubChem CID 55417719) has the molecular formula C16H11BrCl2FNO3 and a molecular weight of 435.08 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
PubChem CID55417719
Molecular FormulaC16H11BrCl2FNO3
Molecular Weight435.08 g/mol
Exact Mass432.93
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H11BrCl2FNO3/c1-8(15(22)21-14-5-3-10(18)7-13(14)20)24-16(23)11-6-9(17)2-4-12(11)19/h2-8H,1H3,(H,21,22)
InChIKeyLLYFFBMOWFMMEH-UHFFFAOYSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.08
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16962610
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
(2S)-N-(4-bromo-2-fluorophenyl)-2-(4-chlorophenoxy)propanamide
CID 7959134
N-(4-bromo-2-fluorophenyl)-2-(3-chlorophenoxy)propanamide
CID 2930780
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524618
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (CID 55417719) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is CC(OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The InChIKey is LLYFFBMOWFMMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2FNO3/c1-8(15(22)21-14-5-3-10(18)7-13(14)20)24-16(23)11-6-9(17)2-4-12(11)19/h2-8H,1H3,(H,21,22).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate has a molecular weight of 435.08 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 55417719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).