diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane

C12H25F3N+ — CID 159481816

IUPACdiethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane
SMILESC.CC[N+](C)(CC)CC=CCCC(F)(F)F
InChIInChI=1S/C11H21F3N.CH4/c1-4-15(3,5-2)10-8-6-7-9-11(12,13)14;/h6,8H,4-5,7,9-10H2,1-3H3;1H4/q+1;
InChIKeyNHHSLJFCKUHVQL-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.01
Rot. Bonds6

About diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane

diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane (PubChem CID 159481816) has the molecular formula C12H25F3N+ and a molecular weight of 240.33 g/mol. Its IUPAC name is diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane.

Molecular Properties

Compound Namediethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane
PubChem CID159481816
Molecular FormulaC12H25F3N+
Molecular Weight240.33 g/mol
Exact Mass240.19
IUPAC Namediethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane
SMILESC.CC[N+](C)(CC)CC=CCCC(F)(F)F
InChIInChI=1S/C11H21F3N.CH4/c1-4-15(3,5-2)10-8-6-7-9-11(12,13)14;/h6,8H,4-5,7,9-10H2,1-3H3;1H4/q+1;
InChIKeyNHHSLJFCKUHVQL-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Diethyl-2,7-octadienylamine
CID 547134
(2E)-N,N-Diethyl-2,7-octadien-1-amine
CID 5365246
Diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium
CID 54504163
(E)-N,N-bis(trifluoromethyl)pent-2-en-1-amine
CID 59366583
3,3-Difluoro-1-methyl-2,6-dihydropyridine
CID 118595142
1-Methyl-2-(trifluoromethyl)-2,5-dihydropyrrole
CID 123157362
6,6,6-trifluoro-N,4-dimethyl-N-propylhex-3-en-1-amine
CID 123519237
3,3-Difluoro-1-pent-2-enylazetidine
CID 123778173
(Z)-1,1,1-trifluoro-N,N-dimethylhept-4-en-2-amine
CID 139443965
3,3-difluoro-1-[(E)-pent-2-enyl]azetidine
CID 139550354
(Z,2R)-N-(2-fluoroethyl)-N-methylhex-4-en-2-amine
CID 153329757
1-(2-fluoroethyl)-2-[(E)-pent-1-enyl]-2,5-dihydropyrrole
CID 164922123

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane?
The IUPAC name of diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane (CID 159481816) is diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane.
What is the SMILES notation for diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane?
The canonical SMILES for diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane is C.CC[N+](C)(CC)CC=CCCC(F)(F)F.
What is the InChIKey of diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane?
The InChIKey is NHHSLJFCKUHVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N.CH4/c1-4-15(3,5-2)10-8-6-7-9-11(12,13)14;/h6,8H,4-5,7,9-10H2,1-3H3;1H4/q+1;.
What are the key properties of diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane?
diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane has a molecular weight of 240.33 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(6,6,6-trifluorohex-2-enyl)azanium;methane is sourced from PubChem (CID 159481816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).