N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide

C13H13F3N2O3 — CID 63320403

IUPACN-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide
SMILESN#CCCNC(=O)COc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)10-6-9(7-19)2-3-11(10)21-8-12(20)18-5-1-4-17/h2-3,6,19H,1,5,7-8H2,(H,18,20)
InChIKeyNMCBXGACRFJXLX-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.61
Rot. Bonds6

About N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide

N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide (PubChem CID 63320403) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide
PubChem CID63320403
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC NameN-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide
SMILESN#CCCNC(=O)COc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)10-6-9(7-19)2-3-11(10)21-8-12(20)18-5-1-4-17/h2-3,6,19H,1,5,7-8H2,(H,18,20)
InChIKeyNMCBXGACRFJXLX-UHFFFAOYSA-N
XLogP1.61
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 63320092
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107694739
3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
CID 114103613
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
N-(2-cyanoethyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]acetamide
CID 43503845
2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 47408447
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63062702
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide (CID 63320403) is N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide is N#CCCNC(=O)COc1ccc(CO)cc1C(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is NMCBXGACRFJXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)10-6-9(7-19)2-3-11(10)21-8-12(20)18-5-1-4-17/h2-3,6,19H,1,5,7-8H2,(H,18,20).
What are the key properties of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide?
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 302.25 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 63320403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).