[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

C17H12ClFN2O3 — CID 7859050

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-10(16(22)21-12-7-5-11(9-20)6-8-12)24-17(23)15-13(18)3-2-4-14(15)19/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyQNCOMPGXODPIIA-SNVBAGLBSA-N
MW346.75 g/mol
LogP3.53
Rot. Bonds4

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7859050) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7859050
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-10(16(22)21-12-7-5-11(9-20)6-8-12)24-17(23)15-13(18)3-2-4-14(15)19/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyQNCOMPGXODPIIA-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

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820581
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7781765
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
N-(4-cyanophenyl)-2-(2,3-dichlorophenoxy)propanamide
CID 42990430
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820596
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170432
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820601
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235642

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 7859050) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is C[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is QNCOMPGXODPIIA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-10(16(22)21-12-7-5-11(9-20)6-8-12)24-17(23)15-13(18)3-2-4-14(15)19/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-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-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7859050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).