N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate

C22H41F3N2O4 — CID 169114383

IUPACN-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate
SMILESC/C=C(\C=C/CC)OCCN(C)C.CC(=O)OCC(F)(F)F.CCN(C=O)CC(C)C
InChIInChI=1S/C11H21NO.C7H15NO.C4H5F3O2/c1-5-7-8-11(6-2)13-10-9-12(3)4;1-4-8(6-9)5-7(2)3;1-3(8)9-2-4(5,6)7/h6-8H,5,9-10H2,1-4H3;6-7H,4-5H2,1-3H3;2H2,1H3/b8-7-,11-6+;;
InChIKeyBJXKCUPNSJNFGY-PLHWRCAFSA-N
MW454.57 g/mol
LogP4.67
Rot. Bonds11

About N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate

N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate (PubChem CID 169114383) has the molecular formula C22H41F3N2O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate.

Molecular Properties

Compound NameN-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate
PubChem CID169114383
Molecular FormulaC22H41F3N2O4
Molecular Weight454.57 g/mol
Exact Mass454.30
IUPAC NameN-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate
SMILESC/C=C(\C=C/CC)OCCN(C)C.CC(=O)OCC(F)(F)F.CCN(C=O)CC(C)C
InChIInChI=1S/C11H21NO.C7H15NO.C4H5F3O2/c1-5-7-8-11(6-2)13-10-9-12(3)4;1-4-8(6-9)5-7(2)3;1-3(8)9-2-4(5,6)7/h6-8H,5,9-10H2,1-4H3;6-7H,4-5H2,1-3H3;2H2,1H3/b8-7-,11-6+;;
InChIKeyBJXKCUPNSJNFGY-PLHWRCAFSA-N
XLogP4.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate?
The IUPAC name of N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate (CID 169114383) is N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate.
What is the SMILES notation for N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate?
The canonical SMILES for N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate is C/C=C(\C=C/CC)OCCN(C)C.CC(=O)OCC(F)(F)F.CCN(C=O)CC(C)C.
What is the InChIKey of N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate?
The InChIKey is BJXKCUPNSJNFGY-PLHWRCAFSA-N. The full InChI is InChI=1S/C11H21NO.C7H15NO.C4H5F3O2/c1-5-7-8-11(6-2)13-10-9-12(3)4;1-4-8(6-9)5-7(2)3;1-3(8)9-2-4(5,6)7/h6-8H,5,9-10H2,1-4H3;6-7H,4-5H2,1-3H3;2H2,1H3/b8-7-,11-6+;;.
What are the key properties of N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate?
N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate has a molecular weight of 454.57 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate is sourced from PubChem (CID 169114383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).