3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide

C16H13F2N3O — CID 109042830

IUPAC3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide
SMILESN#Cc1cccc(NCCC(=O)Nc2c(F)cccc2F)c1
InChIInChI=1S/C16H13F2N3O/c17-13-5-2-6-14(18)16(13)21-15(22)7-8-20-12-4-1-3-11(9-12)10-19/h1-6,9,20H,7-8H2,(H,21,22)
InChIKeyYZUFMDDKSRLVNQ-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.28
Rot. Bonds5

About 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide

3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide (PubChem CID 109042830) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide
PubChem CID109042830
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide
SMILESN#Cc1cccc(NCCC(=O)Nc2c(F)cccc2F)c1
InChIInChI=1S/C16H13F2N3O/c17-13-5-2-6-14(18)16(13)21-15(22)7-8-20-12-4-1-3-11(9-12)10-19/h1-6,9,20H,7-8H2,(H,21,22)
InChIKeyYZUFMDDKSRLVNQ-UHFFFAOYSA-N
XLogP3.28
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
3-(3-acetamidoanilino)-N-(2,6-difluorophenyl)propanamide
CID 109041187
3-(3-cyanoanilino)-N-(2,4-dichlorophenyl)propanamide
CID 109042647
3-(3-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041774
N-(3-cyanophenyl)-3-(2,6-diethylanilino)propanamide
CID 109037144
3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
3-(tert-butylamino)-N-(3-cyanophenyl)propanamide
CID 60716477
3-(3-chloro-4-fluoroanilino)-N-(2,6-difluorophenyl)propanamide
CID 109038862
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
CID 109042440
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
2-(3-cyanoanilino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 9101406

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide (CID 109042830) is 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide is N#Cc1cccc(NCCC(=O)Nc2c(F)cccc2F)c1.
What is the InChIKey of 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide?
The InChIKey is YZUFMDDKSRLVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c17-13-5-2-6-14(18)16(13)21-15(22)7-8-20-12-4-1-3-11(9-12)10-19/h1-6,9,20H,7-8H2,(H,21,22).
What are the key properties of 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide?
3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide has a molecular weight of 301.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 109042830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).