2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide

C15H21F2N2O+ — CID 2655283

IUPAC2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
SMILESO=C(C[NH+]1CCCCCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O/c16-13-7-6-12(10-14(13)17)18-15(20)11-19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9,11H2,(H,18,20)/p+1
InChIKeyFFRUWOVGURJPJC-UHFFFAOYSA-O
MW283.34 g/mol
LogP1.75
Rot. Bonds3

About 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide

2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide (PubChem CID 2655283) has the molecular formula C15H21F2N2O+ and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
PubChem CID2655283
Molecular FormulaC15H21F2N2O+
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
SMILESO=C(C[NH+]1CCCCCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O/c16-13-7-6-12(10-14(13)17)18-15(20)11-19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9,11H2,(H,18,20)/p+1
InChIKeyFFRUWOVGURJPJC-UHFFFAOYSA-O
XLogP1.75
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,4-difluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654003
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4742166
N-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2655007
N-[3-chloro-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2-piperidin-1-ium-1-ylacetamide
CID 7334246
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 6987327
2-amino-N-(3,4-difluorophenyl)acetamide
CID 2410802

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide (CID 2655283) is 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide is O=C(C[NH+]1CCCCCCC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide?
The InChIKey is FFRUWOVGURJPJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20F2N2O/c16-13-7-6-12(10-14(13)17)18-15(20)11-19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9,11H2,(H,18,20)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide?
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide has a molecular weight of 283.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 2655283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).