[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate

C15H10BrClFNO3 — CID 2625811

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C15H10BrClFNO3/c16-10-3-1-9(2-4-10)15(21)22-8-14(20)19-13-6-5-11(17)7-12(13)18/h1-7H,8H2,(H,19,20)
InChIKeyLJFMMZCUCMRBPZ-UHFFFAOYSA-N
MW386.60 g/mol
LogP4.04
Rot. Bonds4

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate (PubChem CID 2625811) has the molecular formula C15H10BrClFNO3 and a molecular weight of 386.60 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
PubChem CID2625811
Molecular FormulaC15H10BrClFNO3
Molecular Weight386.60 g/mol
Exact Mass384.95
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C15H10BrClFNO3/c16-10-3-1-9(2-4-10)15(21)22-8-14(20)19-13-6-5-11(17)7-12(13)18/h1-7H,8H2,(H,19,20)
InChIKeyLJFMMZCUCMRBPZ-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588489
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2592185
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133651
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118810
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
4-bromo-N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]benzamide
CID 7961221

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate (CID 2625811) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate is O=C(COC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate?
The InChIKey is LJFMMZCUCMRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFNO3/c16-10-3-1-9(2-4-10)15(21)22-8-14(20)19-13-6-5-11(17)7-12(13)18/h1-7H,8H2,(H,19,20).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate has a molecular weight of 386.60 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2625811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).