[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

C17H12ClFN2O3 — CID 8764233

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12ClFN2O3/c1-10(16(22)21-15-5-3-2-4-11(15)9-20)24-17(23)13-7-6-12(19)8-14(13)18/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyCQHOYYAKXFVUQE-SNVBAGLBSA-N
MW346.75 g/mol
LogP3.53
Rot. Bonds4

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (PubChem CID 8764233) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
PubChem CID8764233
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12ClFN2O3/c1-10(16(22)21-15-5-3-2-4-11(15)9-20)24-17(23)13-7-6-12(19)8-14(13)18/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyCQHOYYAKXFVUQE-SNVBAGLBSA-N
XLogP3.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825965
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502868
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[(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
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[(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-fluorobenzoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (CID 8764233) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is C[C@@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The InChIKey is CQHOYYAKXFVUQE-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-10(16(22)21-15-5-3-2-4-11(15)9-20)24-17(23)13-7-6-12(19)8-14(13)18/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate has a molecular weight of 346.75 g/mol, XLogP of 3.53, 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-fluorobenzoate is sourced from PubChem (CID 8764233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).