2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium

C15H20ClFN2O+2 — CID 7425291

IUPAC2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium
SMILESC[NH+](C)CC[NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H18ClFN2O/c1-19(2)8-7-18-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11/h3-6,9,18H,7-8,10H2,1-2H3/p+2
InChIKeyBNTZQRQTCDFDIJ-UHFFFAOYSA-P
MW298.79 g/mol
LogP0.95
Rot. Bonds6

About 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium

2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium (PubChem CID 7425291) has the molecular formula C15H20ClFN2O+2 and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium
PubChem CID7425291
Molecular FormulaC15H20ClFN2O+2
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium
SMILESC[NH+](C)CC[NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H18ClFN2O/c1-19(2)8-7-18-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11/h3-6,9,18H,7-8,10H2,1-2H3/p+2
InChIKeyBNTZQRQTCDFDIJ-UHFFFAOYSA-P
XLogP0.95
TPSA34.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium
CID 7425272
2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium
CID 7425234
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-[(2S)-2-hydroxypropyl]azanium
CID 7425278
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 8637736
[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl-propylazanium
CID 7425255
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
CID 8637590
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
CID 4724597
3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
CID 155486740
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17333127
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 4724568

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium?
The IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium (CID 7425291) is 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium is C[NH+](C)CC[NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium?
The InChIKey is BNTZQRQTCDFDIJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H18ClFN2O/c1-19(2)8-7-18-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11/h3-6,9,18H,7-8,10H2,1-2H3/p+2.
What are the key properties of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium?
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium has a molecular weight of 298.79 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylazaniumyl]ethyl-dimethylazanium is sourced from PubChem (CID 7425291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).