methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium

C12H21F3NO+ — CID 91041002

IUPACmethoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium
SMILESCO[N+](C)(C)C=C(C=CCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3NO/c1-10(2)11(9-16(3,4)17-5)7-6-8-12(13,14)15/h6-7,9-10H,8H2,1-5H3/q+1
InChIKeyCCPASRRZAPNFHB-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.67
Rot. Bonds5

About methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium

methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium (PubChem CID 91041002) has the molecular formula C12H21F3NO+ and a molecular weight of 252.30 g/mol. Its IUPAC name is methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium.

Molecular Properties

Compound Namemethoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium
PubChem CID91041002
Molecular FormulaC12H21F3NO+
Molecular Weight252.30 g/mol
Exact Mass252.16
IUPAC Namemethoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium
SMILESCO[N+](C)(C)C=C(C=CCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3NO/c1-10(2)11(9-16(3,4)17-5)7-6-8-12(13,14)15/h6-7,9-10H,8H2,1-5H3/q+1
InChIKeyCCPASRRZAPNFHB-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium?
The IUPAC name of methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium (CID 91041002) is methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium.
What is the SMILES notation for methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium?
The canonical SMILES for methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium is CO[N+](C)(C)C=C(C=CCC(F)(F)F)C(C)C.
What is the InChIKey of methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium?
The InChIKey is CCPASRRZAPNFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3NO/c1-10(2)11(9-16(3,4)17-5)7-6-8-12(13,14)15/h6-7,9-10H,8H2,1-5H3/q+1.
What are the key properties of methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium?
methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium has a molecular weight of 252.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-dimethyl-(6,6,6-trifluoro-2-propan-2-ylhexa-1,3-dienyl)azanium is sourced from PubChem (CID 91041002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).