[2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium

C5H9F2N3+2 — CID 23236972

IUPAC[2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium
SMILES[NH3+]CC(F)(F)C1=C[NH2+]C=N1
InChIInChI=1S/C5H7F2N3/c6-5(7,2-8)4-1-9-3-10-4/h1,3H,2,8H2,(H,9,10)/p+2
InChIKeyMNTAYKVSZKLYOP-UHFFFAOYSA-P
MW149.14 g/mol
LogP-1.69
Rot. Bonds2

About [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium

[2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium (PubChem CID 23236972) has the molecular formula C5H9F2N3+2 and a molecular weight of 149.14 g/mol. Its IUPAC name is [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium.

Molecular Properties

Compound Name[2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium
PubChem CID23236972
Molecular FormulaC5H9F2N3+2
Molecular Weight149.14 g/mol
Exact Mass149.08
IUPAC Name[2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium
SMILES[NH3+]CC(F)(F)C1=C[NH2+]C=N1
InChIInChI=1S/C5H7F2N3/c6-5(7,2-8)4-1-9-3-10-4/h1,3H,2,8H2,(H,9,10)/p+2
InChIKeyMNTAYKVSZKLYOP-UHFFFAOYSA-P
XLogP-1.69
TPSA56.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-methanidyl-4-(trifluoromethyl)-1H-imidazol-1-ium
CID 147696049
1-methyl-4-(trifluoromethyl)-1H-imidazol-1-ium
CID 173720992
[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium
CID 23236973
[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride
CID 11435612

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium?
The IUPAC name of [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium (CID 23236972) is [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium.
What is the SMILES notation for [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium?
The canonical SMILES for [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium is [NH3+]CC(F)(F)C1=C[NH2+]C=N1.
What is the InChIKey of [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium?
The InChIKey is MNTAYKVSZKLYOP-UHFFFAOYSA-P. The full InChI is InChI=1S/C5H7F2N3/c6-5(7,2-8)4-1-9-3-10-4/h1,3H,2,8H2,(H,9,10)/p+2.
What are the key properties of [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium?
[2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium has a molecular weight of 149.14 g/mol, XLogP of -1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium is sourced from PubChem (CID 23236972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).