[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride

C5H10Cl2FN3 — CID 11435612

IUPAC[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC(F)C1=C[NH2+]C=N1
InChIInChI=1S/C5H8FN3.2ClH/c6-4(1-7)5-2-8-3-9-5;;/h2-4H,1,7H2,(H,8,9);2*1H
InChIKeyCJDIVJGQZMEPPR-UHFFFAOYSA-N
MW202.06 g/mol
LogP-7.98
Rot. Bonds2

About [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride

[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride (PubChem CID 11435612) has the molecular formula C5H10Cl2FN3 and a molecular weight of 202.06 g/mol. Its IUPAC name is [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride.

Molecular Properties

Compound Name[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride
PubChem CID11435612
Molecular FormulaC5H10Cl2FN3
Molecular Weight202.06 g/mol
Exact Mass201.02
IUPAC Name[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC(F)C1=C[NH2+]C=N1
InChIInChI=1S/C5H8FN3.2ClH/c6-4(1-7)5-2-8-3-9-5;;/h2-4H,1,7H2,(H,8,9);2*1H
InChIKeyCJDIVJGQZMEPPR-UHFFFAOYSA-N
XLogP-7.98
TPSA56.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 5-7.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride
CID 11309913
[2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium
CID 23236972
[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium
CID 23236973
2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine
CID 175248986

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride?
The IUPAC name of [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride (CID 11435612) is [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride.
What is the SMILES notation for [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride?
The canonical SMILES for [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride is [Cl-].[Cl-].[NH3+]CC(F)C1=C[NH2+]C=N1.
What is the InChIKey of [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride?
The InChIKey is CJDIVJGQZMEPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3.2ClH/c6-4(1-7)5-2-8-3-9-5;;/h2-4H,1,7H2,(H,8,9);2*1H.
What are the key properties of [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride?
[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride has a molecular weight of 202.06 g/mol, XLogP of -7.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride is sourced from PubChem (CID 11435612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).