benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium

C27H27F3N+ — CID 90796123

IUPACbenzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
SMILESC=c1cccc(C(C)/[N+](=C/c2ccccc2)CCCc2cccc(C(F)(F)F)c2)c1=C
InChIInChI=1S/C27H27F3N/c1-20-10-7-16-26(21(20)2)22(3)31(19-24-11-5-4-6-12-24)17-9-14-23-13-8-15-25(18-23)27(28,29)30/h4-8,10-13,15-16,18-19,22H,1-2,9,14,17H2,3H3/q+1/b31-19+
InChIKeyONHZURSNJSPWJC-ZCTHSVRISA-N
MW422.51 g/mol
LogP5.35
Rot. Bonds7

About benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium

benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium (PubChem CID 90796123) has the molecular formula C27H27F3N+ and a molecular weight of 422.51 g/mol. Its IUPAC name is benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium.

Molecular Properties

Compound Namebenzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
PubChem CID90796123
Molecular FormulaC27H27F3N+
Molecular Weight422.51 g/mol
Exact Mass422.21
IUPAC Namebenzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
SMILESC=c1cccc(C(C)/[N+](=C/c2ccccc2)CCCc2cccc(C(F)(F)F)c2)c1=C
InChIInChI=1S/C27H27F3N/c1-20-10-7-16-26(21(20)2)22(3)31(19-24-11-5-4-6-12-24)17-9-14-23-13-8-15-25(18-23)27(28,29)30/h4-8,10-13,15-16,18-19,22H,1-2,9,14,17H2,3H3/q+1/b31-19+
InChIKeyONHZURSNJSPWJC-ZCTHSVRISA-N
XLogP5.35
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

N-(1-benzylpiperidin-4-yl)-1-[4-(trifluoromethyl)phenyl]methanimine
CID 155561050
N-(1-benzylpiperidin-4-yl)-1-(3-methylphenyl)methanimine
CID 155561118
Phenethylamine, N,alpha-dimethyl-N-(m-(trifluoromethyl)benzyl)-, hydrochloride, (+)-
CID 203655
Phenethylamine, alpha,N-dimethyl-N-(3-phenyl-2-propynyl)-m-trifluoromethyl-
CID 3057527
N-Benzhydryl-4-(trifluoromethyl)benzenemethaneimine
CID 15255743
N-cyclohexyl-2,2-difluoro-1-phenylbutan-1-imine
CID 101419531
1,1-bis[3,5-bis(trifluoromethyl)phenyl]-N-(3-phenylpropyl)methanimine
CID 134877046
1-phenyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanimine
CID 134883921
1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]methanimine
CID 134883922
(2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
CID 135029429
1,1-diphenyl-N-(4,4,4-trifluorobutan-2-yl)methanimine
CID 166446616
2,2,2-trifluoro-N-[(3-methylphenyl)methyl]-1-phenylethanimine
CID 177850066

Frequently Asked Questions

What is the IUPAC name of benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
The IUPAC name of benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium (CID 90796123) is benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium.
What is the SMILES notation for benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
The canonical SMILES for benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium is C=c1cccc(C(C)/[N+](=C/c2ccccc2)CCCc2cccc(C(F)(F)F)c2)c1=C.
What is the InChIKey of benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
The InChIKey is ONHZURSNJSPWJC-ZCTHSVRISA-N. The full InChI is InChI=1S/C27H27F3N/c1-20-10-7-16-26(21(20)2)22(3)31(19-24-11-5-4-6-12-24)17-9-14-23-13-8-15-25(18-23)27(28,29)30/h4-8,10-13,15-16,18-19,22H,1-2,9,14,17H2,3H3/q+1/b31-19+.
What are the key properties of benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium?
benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium has a molecular weight of 422.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[1-(5,6-dimethylidenecyclohexa-1,3-dien-1-yl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]azanium is sourced from PubChem (CID 90796123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).