ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium

C13H25F2N2+ — CID 156677165

IUPACethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium
SMILESCCN(C)/C(=C\C(CCF)=[N+](/C)CC)CCF
InChIInChI=1S/C13H25F2N2/c1-5-16(3)12(7-9-14)11-13(8-10-15)17(4)6-2/h11H,5-10H2,1-4H3/q+1
InChIKeyNTLCWAULKYDDRV-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.64
Rot. Bonds8

About ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium

ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium (PubChem CID 156677165) has the molecular formula C13H25F2N2+ and a molecular weight of 247.35 g/mol. Its IUPAC name is ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium.

Molecular Properties

Compound Nameethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium
PubChem CID156677165
Molecular FormulaC13H25F2N2+
Molecular Weight247.35 g/mol
Exact Mass247.20
IUPAC Nameethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium
SMILESCCN(C)/C(=C\C(CCF)=[N+](/C)CC)CCF
InChIInChI=1S/C13H25F2N2/c1-5-16(3)12(7-9-14)11-13(8-10-15)17(4)6-2/h11H,5-10H2,1-4H3/q+1
InChIKeyNTLCWAULKYDDRV-UHFFFAOYSA-N
XLogP2.64
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.64
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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Related Compounds

(Z)-5,5,5-trifluoro-N,N-dimethyl-4-methyliminopent-2-en-2-amine
CID 59782155
5,5,5-trifluoro-N,N-dimethyl-4-methyliminopent-2-en-2-amine
CID 72560383
(Z)-1,5-difluoro-N,N-dimethyl-4-methyliminopent-2-en-2-amine
CID 88984410
(Z)-1,7-difluoro-N-propyl-5-propyliminohept-3-en-3-amine
CID 156290789
[(Z)-5-(dimethylamino)-1,7-difluorohept-4-en-3-ylidene]-dimethylazanium
CID 156677168
[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-dimethylazanium
CID 156677170
[(Z)-1,7-difluoro-5-[methyl(propyl)amino]hept-4-en-3-ylidene]-methyl-propylazanium
CID 156677182
Ethyl-[4-[ethyl(methyl)amino]pent-3-en-2-ylidene]-methylazanium
CID 123564650
(Z)-N-diethylalumanyl-N-ethyl-5-ethyliminohept-3-en-3-amine
CID 153097017
(Z)-N-butan-2-yl-5-butan-2-ylimino-N-dideuterioalumanylhept-3-en-3-amine
CID 154587304
(Z)-N-dideuterioalumanyl-N-propan-2-yl-5-propan-2-yliminohept-3-en-3-amine
CID 154587306
(Z)-N-dideuterioalumanyl-N-ethyl-5-ethyliminohept-3-en-3-amine
CID 154587331

Frequently Asked Questions

What is the IUPAC name of ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium?
The IUPAC name of ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium (CID 156677165) is ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium.
What is the SMILES notation for ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium?
The canonical SMILES for ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium is CCN(C)/C(=C\C(CCF)=[N+](/C)CC)CCF.
What is the InChIKey of ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium?
The InChIKey is NTLCWAULKYDDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2N2/c1-5-16(3)12(7-9-14)11-13(8-10-15)17(4)6-2/h11H,5-10H2,1-4H3/q+1.
What are the key properties of ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium?
ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium has a molecular weight of 247.35 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(Z)-5-[ethyl(methyl)amino]-1,7-difluorohept-4-en-3-ylidene]-methylazanium is sourced from PubChem (CID 156677165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).