methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium

C10H15F3NO+ — CID 90702083

IUPACmethoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium
SMILESC=CC(=[N+](C=C(C)CC)OC)C(F)(F)F
InChIInChI=1S/C10H15F3NO/c1-5-8(3)7-14(15-4)9(6-2)10(11,12)13/h6-7H,2,5H2,1,3-4H3/q+1
InChIKeyPEFKOHXVVFRWMR-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.06
Rot. Bonds4

About methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium

methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium (PubChem CID 90702083) has the molecular formula C10H15F3NO+ and a molecular weight of 222.23 g/mol. Its IUPAC name is methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium.

Molecular Properties

Compound Namemethoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium
PubChem CID90702083
Molecular FormulaC10H15F3NO+
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Namemethoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium
SMILESC=CC(=[N+](C=C(C)CC)OC)C(F)(F)F
InChIInChI=1S/C10H15F3NO/c1-5-8(3)7-14(15-4)9(6-2)10(11,12)13/h6-7H,2,5H2,1,3-4H3/q+1
InChIKeyPEFKOHXVVFRWMR-UHFFFAOYSA-N
XLogP3.06
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium?
The IUPAC name of methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium (CID 90702083) is methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium.
What is the SMILES notation for methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium?
The canonical SMILES for methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium is C=CC(=[N+](C=C(C)CC)OC)C(F)(F)F.
What is the InChIKey of methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium?
The InChIKey is PEFKOHXVVFRWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3NO/c1-5-8(3)7-14(15-4)9(6-2)10(11,12)13/h6-7H,2,5H2,1,3-4H3/q+1.
What are the key properties of methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium?
methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium has a molecular weight of 222.23 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium is sourced from PubChem (CID 90702083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).