2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide

C9H13F3N2 — CID 91165496

IUPAC2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide
SMILESC=C(/C=N/C(=N\C)C(F)(F)F)C(C)C
InChIInChI=1S/C9H13F3N2/c1-6(2)7(3)5-14-8(13-4)9(10,11)12/h5-6H,3H2,1-2,4H3/b13-8-,14-5+
InChIKeyMIHUMSBPACYQMT-NSIYYECTSA-N
MW206.21 g/mol
LogP2.86
Rot. Bonds2

About 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide

2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide (PubChem CID 91165496) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide
PubChem CID91165496
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide
SMILESC=C(/C=N/C(=N\C)C(F)(F)F)C(C)C
InChIInChI=1S/C9H13F3N2/c1-6(2)7(3)5-14-8(13-4)9(10,11)12/h5-6H,3H2,1-2,4H3/b13-8-,14-5+
InChIKeyMIHUMSBPACYQMT-NSIYYECTSA-N
XLogP2.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide (CID 91165496) is 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide is C=C(/C=N/C(=N\C)C(F)(F)F)C(C)C.
What is the InChIKey of 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide?
The InChIKey is MIHUMSBPACYQMT-NSIYYECTSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-6(2)7(3)5-14-8(13-4)9(10,11)12/h5-6H,3H2,1-2,4H3/b13-8-,14-5+.
What are the key properties of 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide?
2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide has a molecular weight of 206.21 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N'-methyl-N-(3-methyl-2-methylidenebutylidene)ethanimidamide is sourced from PubChem (CID 91165496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).