[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

C16H11Cl3FNO3 — CID 7170432

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESC[C@@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H11Cl3FNO3/c1-8(15(22)21-10-4-2-9(20)3-5-10)24-16(23)13-11(17)6-7-12(18)14(13)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKeyHIBLNKFUMUBJLZ-MRVPVSSYSA-N
MW390.63 g/mol
LogP4.97
Rot. Bonds4

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (PubChem CID 7170432) has the molecular formula C16H11Cl3FNO3 and a molecular weight of 390.63 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
PubChem CID7170432
Molecular FormulaC16H11Cl3FNO3
Molecular Weight390.63 g/mol
Exact Mass388.98
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESC[C@@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H11Cl3FNO3/c1-8(15(22)21-10-4-2-9(20)3-5-10)24-16(23)13-11(17)6-7-12(18)14(13)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKeyHIBLNKFUMUBJLZ-MRVPVSSYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820581
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42897913
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (CID 7170432) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is C[C@@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The InChIKey is HIBLNKFUMUBJLZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H11Cl3FNO3/c1-8(15(22)21-10-4-2-9(20)3-5-10)24-16(23)13-11(17)6-7-12(18)14(13)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate 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 [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 7170432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).