[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

C16H12Cl2FNO3 — CID 2501072

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2FNO3/c1-9(15(21)20-11-7-5-10(17)6-8-11)23-16(22)14-12(18)3-2-4-13(14)19/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyACWXAABRYYAJSX-VIFPVBQESA-N
MW356.18 g/mol
LogP4.32
Rot. Bonds4

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 2501072) has the molecular formula C16H12Cl2FNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID2501072
Molecular FormulaC16H12Cl2FNO3
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2FNO3/c1-9(15(21)20-11-7-5-10(17)6-8-11)23-16(22)14-12(18)3-2-4-13(14)19/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyACWXAABRYYAJSX-VIFPVBQESA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820581
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859050
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7781765
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722742
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 3600249
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820596
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170432
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820601
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736399
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736398
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859048

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 2501072) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is C[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is ACWXAABRYYAJSX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12Cl2FNO3/c1-9(15(21)20-11-7-5-10(17)6-8-11)23-16(22)14-12(18)3-2-4-13(14)19/h2-9H,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 356.18 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2501072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).