[(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium

C12H20F3NO+2 — CID 90840966

IUPAC[(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium
SMILES[CH2+]C(/C=C\C(=C/[NH2+]OC)C(C)CC)C(F)(F)F
InChIInChI=1S/C12H19F3NO/c1-5-9(2)11(8-16-17-4)7-6-10(3)12(13,14)15/h6-10,16H,3,5H2,1-2,4H3/q+1/p+1/b7-6-,11-8+
InChIKeyHAACMIIXNMPSRF-BQGCWICQSA-O
MW251.29 g/mol
LogP2.61
Rot. Bonds6

About [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium

[(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium (PubChem CID 90840966) has the molecular formula C12H20F3NO+2 and a molecular weight of 251.29 g/mol. Its IUPAC name is [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium.

Molecular Properties

Compound Name[(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium
PubChem CID90840966
Molecular FormulaC12H20F3NO+2
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name[(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium
SMILES[CH2+]C(/C=C\C(=C/[NH2+]OC)C(C)CC)C(F)(F)F
InChIInChI=1S/C12H19F3NO/c1-5-9(2)11(8-16-17-4)7-6-10(3)12(13,14)15/h6-10,16H,3,5H2,1-2,4H3/q+1/p+1/b7-6-,11-8+
InChIKeyHAACMIIXNMPSRF-BQGCWICQSA-O
XLogP2.61
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium?
The IUPAC name of [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium (CID 90840966) is [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium.
What is the SMILES notation for [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium?
The canonical SMILES for [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium is [CH2+]C(/C=C\C(=C/[NH2+]OC)C(C)CC)C(F)(F)F.
What is the InChIKey of [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium?
The InChIKey is HAACMIIXNMPSRF-BQGCWICQSA-O. The full InChI is InChI=1S/C12H19F3NO/c1-5-9(2)11(8-16-17-4)7-6-10(3)12(13,14)15/h6-10,16H,3,5H2,1-2,4H3/q+1/p+1/b7-6-,11-8+.
What are the key properties of [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium?
[(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium has a molecular weight of 251.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-2-butan-2-yl-6,6,6-trifluoro-5-methylhexa-1,3-dienyl]-methoxyazanium is sourced from PubChem (CID 90840966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).