[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

C16H13F2NO3 — CID 7508676

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H13F2NO3/c1-10(15(20)19-12-8-6-11(17)7-9-12)22-16(21)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)/t10-/m0/s1
InChIKeyATIAVQMGXWMCOT-JTQLQIEISA-N
MW305.28 g/mol
LogP3.15
Rot. Bonds4

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (PubChem CID 7508676) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
PubChem CID7508676
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H13F2NO3/c1-10(15(20)19-12-8-6-11(17)7-9-12)22-16(21)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)/t10-/m0/s1
InChIKeyATIAVQMGXWMCOT-JTQLQIEISA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 24686549
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (CID 7508676) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is C[C@H](OC(=O)c1ccccc1F)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The InChIKey is ATIAVQMGXWMCOT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-10(15(20)19-12-8-6-11(17)7-9-12)22-16(21)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate has a molecular weight of 305.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 7508676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).