N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide

C16H12ClF2N3O — CID 133352839

IUPACN-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide
SMILESN#Cc1cccc(Cl)c1NCCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H12ClF2N3O/c17-11-4-1-3-10(9-20)15(11)21-7-8-22-16(23)14-12(18)5-2-6-13(14)19/h1-6,21H,7-8H2,(H,22,23)
InChIKeyAIGXKTVRUJIPLS-UHFFFAOYSA-N
MW335.74 g/mol
LogP3.33
Rot. Bonds5

About N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide

N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide (PubChem CID 133352839) has the molecular formula C16H12ClF2N3O and a molecular weight of 335.74 g/mol. Its IUPAC name is N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide
PubChem CID133352839
Molecular FormulaC16H12ClF2N3O
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC NameN-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide
SMILESN#Cc1cccc(Cl)c1NCCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H12ClF2N3O/c17-11-4-1-3-10(9-20)15(11)21-7-8-22-16(23)14-12(18)5-2-6-13(14)19/h1-6,21H,7-8H2,(H,22,23)
InChIKeyAIGXKTVRUJIPLS-UHFFFAOYSA-N
XLogP3.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
2-chloro-N-(cyanomethyl)-6-fluorobenzamide
CID 60894493
2-chloro-6-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503921
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
2-chloro-N-[2-[(2,2-dichloroacetyl)amino]ethyl]-6-fluorobenzamide
CID 108575168
2-chloro-N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]benzamide
CID 133316214
2-chloro-N-[2-(3,3-dimethylbutanoylamino)ethyl]-6-fluorobenzamide
CID 108575170
N-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 108538805
N-(5-bromopentyl)-2-chloro-6-fluorobenzamide
CID 107321928
3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
CID 24703509
2-chloro-6-fluoro-N-(2-methoxyethyl)benzamide
CID 17217215
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide (CID 133352839) is N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide is N#Cc1cccc(Cl)c1NCCNC(=O)c1c(F)cccc1F.
What is the InChIKey of N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide?
The InChIKey is AIGXKTVRUJIPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O/c17-11-4-1-3-10(9-20)15(11)21-7-8-22-16(23)14-12(18)5-2-6-13(14)19/h1-6,21H,7-8H2,(H,22,23).
What are the key properties of N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide?
N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide has a molecular weight of 335.74 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 133352839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).