N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide

C12H13F2N3O2 — CID 79891256

IUPACN-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide
SMILESCNCc1cc(F)c(OCC(=O)NCC#N)c(F)c1
InChIInChI=1S/C12H13F2N3O2/c1-16-6-8-4-9(13)12(10(14)5-8)19-7-11(18)17-3-2-15/h4-5,16H,3,6-7H2,1H3,(H,17,18)
InChIKeyCHQUDIVINRPPAE-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.70
Rot. Bonds6

About N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide

N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide (PubChem CID 79891256) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide
PubChem CID79891256
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC NameN-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide
SMILESCNCc1cc(F)c(OCC(=O)NCC#N)c(F)c1
InChIInChI=1S/C12H13F2N3O2/c1-16-6-8-4-9(13)12(10(14)5-8)19-7-11(18)17-3-2-15/h4-5,16H,3,6-7H2,1H3,(H,17,18)
InChIKeyCHQUDIVINRPPAE-UHFFFAOYSA-N
XLogP0.70
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 79891340
2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]-N-methylacetamide
CID 79891352
N-butyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882497
4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675288
N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
CID 107687312
2-[4-(aminomethyl)-2,6-difluorophenoxy]-N-ethylacetamide
CID 79887348
2-[2-(aminomethyl)-6-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 112607908
N-(cyclopropylmethyl)-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882213
2-[4-(aminomethyl)-2,6-difluorophenoxy]-N-methylacetamide
CID 79886402
N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953401
1-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988810
1-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 80698852

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide (CID 79891256) is N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide is CNCc1cc(F)c(OCC(=O)NCC#N)c(F)c1.
What is the InChIKey of N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide?
The InChIKey is CHQUDIVINRPPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-16-6-8-4-9(13)12(10(14)5-8)19-7-11(18)17-3-2-15/h4-5,16H,3,6-7H2,1H3,(H,17,18).
What are the key properties of N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide?
N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide has a molecular weight of 269.25 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide is sourced from PubChem (CID 79891256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).