N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide

C10H15F3N2O2 — CID 82788775

IUPACN-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide
SMILESCN(CCC#N)C(=O)COCCCC(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c1-15(6-3-5-14)9(16)8-17-7-2-4-10(11,12)13/h2-4,6-8H2,1H3
InChIKeyGEJPHPDWJMGJGP-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.72
Rot. Bonds7

About N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide

N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide (PubChem CID 82788775) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide
PubChem CID82788775
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide
SMILESCN(CCC#N)C(=O)COCCCC(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c1-15(6-3-5-14)9(16)8-17-7-2-4-10(11,12)13/h2-4,6-8H2,1H3
InChIKeyGEJPHPDWJMGJGP-UHFFFAOYSA-N
XLogP1.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-(cyclopropylmethoxy)-N-methylacetamide
CID 43289622
N-(2-cyanoethyl)-2-(cyclopentylmethoxy)-N-methylacetamide
CID 66324117
3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82788617
N-(3-aminopropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide
CID 82788019
N-(2-cyanoethyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 43213636
N-(2-cyanoethyl)-N-methyl-2-(2-methylpentoxy)acetamide
CID 103283746
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
CID 43289554
3-[2-methoxyethyl(4,4,4-trifluorobutyl)amino]propanenitrile
CID 115513918
2-[bis(2-methoxyethyl)amino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60672925

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide (CID 82788775) is N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide is CN(CCC#N)C(=O)COCCCC(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide?
The InChIKey is GEJPHPDWJMGJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-15(6-3-5-14)9(16)8-17-7-2-4-10(11,12)13/h2-4,6-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide?
N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide has a molecular weight of 252.24 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide is sourced from PubChem (CID 82788775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).