[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C16H12BrClFNO3 — CID 55393655

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12BrClFNO3/c1-9(15(21)20-12-4-2-3-10(18)7-12)23-16(22)13-6-5-11(19)8-14(13)17/h2-9H,1H3,(H,20,21)
InChIKeyNIYRNXAKAOFMFA-UHFFFAOYSA-N
MW400.63 g/mol
LogP4.43
Rot. Bonds4

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 55393655) has the molecular formula C16H12BrClFNO3 and a molecular weight of 400.63 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID55393655
Molecular FormulaC16H12BrClFNO3
Molecular Weight400.63 g/mol
Exact Mass398.97
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12BrClFNO3/c1-9(15(21)20-12-4-2-3-10(18)7-12)23-16(22)13-6-5-11(19)8-14(13)17/h2-9H,1H3,(H,20,21)
InChIKeyNIYRNXAKAOFMFA-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837449
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 55393655) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is NIYRNXAKAOFMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO3/c1-9(15(21)20-12-4-2-3-10(18)7-12)23-16(22)13-6-5-11(19)8-14(13)17/h2-9H,1H3,(H,20,21).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 400.63 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 55393655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).