N-[acetamido(cyano)methyl]-3,5-difluorobenzamide

C11H9F2N3O2 — CID 86031735

IUPACN-[acetamido(cyano)methyl]-3,5-difluorobenzamide
SMILESCC(=O)NC(C#N)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2N3O2/c1-6(17)15-10(5-14)16-11(18)7-2-8(12)4-9(13)3-7/h2-4,10H,1H3,(H,15,17)(H,16,18)
InChIKeySJFBPTSSJXFBGU-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.68
Rot. Bonds3

About N-[acetamido(cyano)methyl]-3,5-difluorobenzamide

N-[acetamido(cyano)methyl]-3,5-difluorobenzamide (PubChem CID 86031735) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is N-[acetamido(cyano)methyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[acetamido(cyano)methyl]-3,5-difluorobenzamide
PubChem CID86031735
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC NameN-[acetamido(cyano)methyl]-3,5-difluorobenzamide
SMILESCC(=O)NC(C#N)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2N3O2/c1-6(17)15-10(5-14)16-11(18)7-2-8(12)4-9(13)3-7/h2-4,10H,1H3,(H,15,17)(H,16,18)
InChIKeySJFBPTSSJXFBGU-UHFFFAOYSA-N
XLogP0.68
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopropyl)-3,5-difluorobenzamide
CID 61119274
N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471
3,5-difluoro-N-(3-methylbutan-2-yl)benzamide
CID 78795162
methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
CID 47337377
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
3,5-difluoro-N-[(2R,4R)-4-hydroxypentan-2-yl]benzamide
CID 97350116
N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide
CID 83180651
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
CID 62091701
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559
N-(2-acetamido-4,5-difluorophenyl)-3,5-difluorobenzamide
CID 51106132

Frequently Asked Questions

What is the IUPAC name of N-[acetamido(cyano)methyl]-3,5-difluorobenzamide?
The IUPAC name of N-[acetamido(cyano)methyl]-3,5-difluorobenzamide (CID 86031735) is N-[acetamido(cyano)methyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[acetamido(cyano)methyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[acetamido(cyano)methyl]-3,5-difluorobenzamide is CC(=O)NC(C#N)NC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[acetamido(cyano)methyl]-3,5-difluorobenzamide?
The InChIKey is SJFBPTSSJXFBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-6(17)15-10(5-14)16-11(18)7-2-8(12)4-9(13)3-7/h2-4,10H,1H3,(H,15,17)(H,16,18).
What are the key properties of N-[acetamido(cyano)methyl]-3,5-difluorobenzamide?
N-[acetamido(cyano)methyl]-3,5-difluorobenzamide has a molecular weight of 253.21 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[acetamido(cyano)methyl]-3,5-difluorobenzamide is sourced from PubChem (CID 86031735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).