N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide

C12H13FN2O2 — CID 64854138

IUPACN-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
SMILESCc1ccc(F)c(OCC(=O)NCCC#N)c1
InChIInChI=1S/C12H13FN2O2/c1-9-3-4-10(13)11(7-9)17-8-12(16)15-6-2-5-14/h3-4,7H,2,6,8H2,1H3,(H,15,16)
InChIKeyBMGAUIQOBGPCBU-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.54
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide

N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide (PubChem CID 64854138) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
PubChem CID64854138
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC NameN-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
SMILESCc1ccc(F)c(OCC(=O)NCCC#N)c1
InChIInChI=1S/C12H13FN2O2/c1-9-3-4-10(13)11(7-9)17-8-12(16)15-6-2-5-14/h3-4,7H,2,6,8H2,1H3,(H,15,16)
InChIKeyBMGAUIQOBGPCBU-UHFFFAOYSA-N
XLogP1.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 78946994
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326617
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
N-[3-[4-(dimethylamino)phenyl]propyl]-2-(2-fluoro-5-methylphenoxy)acetamide
CID 166223039
2-(2,5-dimethylphenoxy)-N-[8-[[2-(2,5-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233348
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
N-(2-cyanophenyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854041
1-(2-fluoro-5-methylphenoxy)propan-2-one
CID 64855614
2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107694739

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide (CID 64854138) is N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide is Cc1ccc(F)c(OCC(=O)NCCC#N)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide?
The InChIKey is BMGAUIQOBGPCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-9-3-4-10(13)11(7-9)17-8-12(16)15-6-2-5-14/h3-4,7H,2,6,8H2,1H3,(H,15,16).
What are the key properties of N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide?
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide has a molecular weight of 236.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide is sourced from PubChem (CID 64854138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).