N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide

C12H25F3N4 — CID 90903243

IUPACN-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide
SMILES[H]/N=C(\C)N(C)CC.[H]/N=C(\C)N(C)CCCC(F)(F)F
InChIInChI=1S/C7H13F3N2.C5H12N2/c1-6(11)12(2)5-3-4-7(8,9)10;1-4-7(3)5(2)6/h11H,3-5H2,1-2H3;6H,4H2,1-3H3/b11-6+;6-5+
InChIKeyDLXXFVOBLUVSDX-RBFYGYRHSA-N
MW282.35 g/mol
LogP3.19
Rot. Bonds4

About N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide

N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide (PubChem CID 90903243) has the molecular formula C12H25F3N4 and a molecular weight of 282.35 g/mol. Its IUPAC name is N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide.

Molecular Properties

Compound NameN-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide
PubChem CID90903243
Molecular FormulaC12H25F3N4
Molecular Weight282.35 g/mol
Exact Mass282.20
IUPAC NameN-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide
SMILES[H]/N=C(\C)N(C)CC.[H]/N=C(\C)N(C)CCCC(F)(F)F
InChIInChI=1S/C7H13F3N2.C5H12N2/c1-6(11)12(2)5-3-4-7(8,9)10;1-4-7(3)5(2)6/h11H,3-5H2,1-2H3;6H,4H2,1-3H3/b11-6+;6-5+
InChIKeyDLXXFVOBLUVSDX-RBFYGYRHSA-N
XLogP3.19
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide?
The IUPAC name of N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide (CID 90903243) is N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide.
What is the SMILES notation for N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide?
The canonical SMILES for N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide is [H]/N=C(\C)N(C)CC.[H]/N=C(\C)N(C)CCCC(F)(F)F.
What is the InChIKey of N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide?
The InChIKey is DLXXFVOBLUVSDX-RBFYGYRHSA-N. The full InChI is InChI=1S/C7H13F3N2.C5H12N2/c1-6(11)12(2)5-3-4-7(8,9)10;1-4-7(3)5(2)6/h11H,3-5H2,1-2H3;6H,4H2,1-3H3/b11-6+;6-5+.
What are the key properties of N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide?
N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide has a molecular weight of 282.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methylethanimidamide;N-methyl-N-(4,4,4-trifluorobutyl)ethanimidamide is sourced from PubChem (CID 90903243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).