N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide

C13H22F3N3 — CID 126756110

IUPACN-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide
SMILESCC/C(C)=C(N)\C(=C/N/C(C)=N/C(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-6-9(4)12(17)11(13(14,15)16)7-18-10(5)19-8(2)3/h7-8H,6,17H2,1-5H3,(H,18,19)/b11-7+,12-9+
InChIKeyMUYJQFWUHRPJQN-HNWKWBPYSA-N
MW277.33 g/mol
LogP3.49
Rot. Bonds4

About N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide

N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide (PubChem CID 126756110) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide.

Molecular Properties

Compound NameN-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide
PubChem CID126756110
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC NameN-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide
SMILESCC/C(C)=C(N)\C(=C/N/C(C)=N/C(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-6-9(4)12(17)11(13(14,15)16)7-18-10(5)19-8(2)3/h7-8H,6,17H2,1-5H3,(H,18,19)/b11-7+,12-9+
InChIKeyMUYJQFWUHRPJQN-HNWKWBPYSA-N
XLogP3.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.49
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide?
The IUPAC name of N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide (CID 126756110) is N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide.
What is the SMILES notation for N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide?
The canonical SMILES for N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide is CC/C(C)=C(N)\C(=C/N/C(C)=N/C(C)C)C(F)(F)F.
What is the InChIKey of N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide?
The InChIKey is MUYJQFWUHRPJQN-HNWKWBPYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-6-9(4)12(17)11(13(14,15)16)7-18-10(5)19-8(2)3/h7-8H,6,17H2,1-5H3,(H,18,19)/b11-7+,12-9+.
What are the key properties of N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide?
N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide has a molecular weight of 277.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide is sourced from PubChem (CID 126756110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).