[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

C17H16F2N3O+ — CID 9376303

IUPAC[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccccc1C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2N3O/c1-11(12-6-7-14(18)15(19)8-12)21-10-17(23)22-16-5-3-2-4-13(16)9-20/h2-8,11,21H,10H2,1H3,(H,22,23)/p+1/t11-/m1/s1
InChIKeyDGOXPOHDWPEUTM-LLVKDONJSA-O
MW316.33 g/mol
LogP2.10
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9376303) has the molecular formula C17H16F2N3O+ and a molecular weight of 316.33 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9376303
Molecular FormulaC17H16F2N3O+
Molecular Weight316.33 g/mol
Exact Mass316.13
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccccc1C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2N3O/c1-11(12-6-7-14(18)15(19)8-12)21-10-17(23)22-16-5-3-2-4-13(16)9-20/h2-8,11,21H,10H2,1H3,(H,22,23)/p+1/t11-/m1/s1
InChIKeyDGOXPOHDWPEUTM-LLVKDONJSA-O
XLogP2.10
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9377059
[2-(2-benzylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377062
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium
CID 9376793
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377097
N-(2-cyanophenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954791
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133336
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8638826
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9376303) is [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1ccccc1C#N)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is DGOXPOHDWPEUTM-LLVKDONJSA-O. The full InChI is InChI=1S/C17H15F2N3O/c1-11(12-6-7-14(18)15(19)8-12)21-10-17(23)22-16-5-3-2-4-13(16)9-20/h2-8,11,21H,10H2,1H3,(H,22,23)/p+1/t11-/m1/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 316.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9376303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).