[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

C16H11Cl3FNO3 — CID 16529440

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl3FNO3/c1-8(15(22)21-14-6-9(17)2-5-12(14)18)24-16(23)11-4-3-10(20)7-13(11)19/h2-8H,1H3,(H,21,22)
InChIKeyXOOGYTKBEXPNLV-UHFFFAOYSA-N
MW390.63 g/mol
LogP4.97
Rot. Bonds4

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (PubChem CID 16529440) has the molecular formula C16H11Cl3FNO3 and a molecular weight of 390.63 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
PubChem CID16529440
Molecular FormulaC16H11Cl3FNO3
Molecular Weight390.63 g/mol
Exact Mass388.98
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl3FNO3/c1-8(15(22)21-14-6-9(17)2-5-12(14)18)24-16(23)11-4-3-10(20)7-13(11)19/h2-8H,1H3,(H,21,22)
InChIKeyXOOGYTKBEXPNLV-UHFFFAOYSA-N
XLogP4.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570271
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 4652502
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825965
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570057
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (CID 16529440) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The InChIKey is XOOGYTKBEXPNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3FNO3/c1-8(15(22)21-14-6-9(17)2-5-12(14)18)24-16(23)11-4-3-10(20)7-13(11)19/h2-8H,1H3,(H,21,22).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate has a molecular weight of 390.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 16529440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).