ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium

C14H21F3NO+ — CID 91098557

IUPACethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium
SMILESC=[N+](CC)C(C)C1C=CC(OCC(F)(F)F)=CC1C
InChIInChI=1S/C14H21F3NO/c1-5-18(4)11(3)13-7-6-12(8-10(13)2)19-9-14(15,16)17/h6-8,10-11,13H,4-5,9H2,1-3H3/q+1
InChIKeyIFBFVMZGSGQIER-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.39
Rot. Bonds5

About ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium

ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium (PubChem CID 91098557) has the molecular formula C14H21F3NO+ and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium.

Molecular Properties

Compound Nameethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium
PubChem CID91098557
Molecular FormulaC14H21F3NO+
Molecular Weight276.32 g/mol
Exact Mass276.16
IUPAC Nameethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium
SMILESC=[N+](CC)C(C)C1C=CC(OCC(F)(F)F)=CC1C
InChIInChI=1S/C14H21F3NO/c1-5-18(4)11(3)13-7-6-12(8-10(13)2)19-9-14(15,16)17/h6-8,10-11,13H,4-5,9H2,1-3H3/q+1
InChIKeyIFBFVMZGSGQIER-UHFFFAOYSA-N
XLogP3.39
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium?
The IUPAC name of ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium (CID 91098557) is ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium.
What is the SMILES notation for ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium?
The canonical SMILES for ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium is C=[N+](CC)C(C)C1C=CC(OCC(F)(F)F)=CC1C.
What is the InChIKey of ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium?
The InChIKey is IFBFVMZGSGQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3NO/c1-5-18(4)11(3)13-7-6-12(8-10(13)2)19-9-14(15,16)17/h6-8,10-11,13H,4-5,9H2,1-3H3/q+1.
What are the key properties of ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium?
ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium has a molecular weight of 276.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methylidene-[1-[6-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethyl]azanium is sourced from PubChem (CID 91098557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).