[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

C17H11ClF2N2O3 — CID 8753085

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H11ClF2N2O3/c1-9(16(23)22-15-5-3-2-4-10(15)8-21)25-17(24)11-6-13(19)14(20)7-12(11)18/h2-7,9H,1H3,(H,22,23)/t9-/m1/s1
InChIKeyXHHPAIXARGGRHQ-SECBINFHSA-N
MW364.74 g/mol
LogP3.67
Rot. Bonds4

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 8753085) has the molecular formula C17H11ClF2N2O3 and a molecular weight of 364.74 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID8753085
Molecular FormulaC17H11ClF2N2O3
Molecular Weight364.74 g/mol
Exact Mass364.04
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H11ClF2N2O3/c1-9(16(23)22-15-5-3-2-4-10(15)8-21)25-17(24)11-6-13(19)14(20)7-12(11)18/h2-7,9H,1H3,(H,22,23)/t9-/m1/s1
InChIKeyXHHPAIXARGGRHQ-SECBINFHSA-N
XLogP3.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502868
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 8753085) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is C[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is XHHPAIXARGGRHQ-SECBINFHSA-N. The full InChI is InChI=1S/C17H11ClF2N2O3/c1-9(16(23)22-15-5-3-2-4-10(15)8-21)25-17(24)11-6-13(19)14(20)7-12(11)18/h2-7,9H,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 364.74 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 8753085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).