[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate

C17H12F2N2O3 — CID 2515379

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12F2N2O3/c1-10(16(22)21-14-8-3-2-5-11(14)9-20)24-17(23)15-12(18)6-4-7-13(15)19/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyOASPVLQKEIZBGE-SNVBAGLBSA-N
MW330.29 g/mol
LogP3.02
Rot. Bonds4

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate (PubChem CID 2515379) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
PubChem CID2515379
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12F2N2O3/c1-10(16(22)21-14-8-3-2-5-11(14)9-20)24-17(23)15-12(18)6-4-7-13(15)19/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyOASPVLQKEIZBGE-SNVBAGLBSA-N
XLogP3.02
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate with MolForge

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
(2R)-N-(2-cyanophenyl)-2-(2-fluorophenoxy)propanamide
CID 7894228
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 8701979
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612539
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate (CID 2515379) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate is C[C@@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The InChIKey is OASPVLQKEIZBGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c1-10(16(22)21-14-8-3-2-5-11(14)9-20)24-17(23)15-12(18)6-4-7-13(15)19/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate has a molecular weight of 330.29 g/mol, XLogP of 3.02, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 2515379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).