1-(4,4-difluorobutyl)-3-propylimidazol-3-ium

C10H17F2N2+ — CID 171054367

IUPAC1-(4,4-difluorobutyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(CCCC(F)F)c1
InChIInChI=1S/C10H17F2N2/c1-2-5-13-7-8-14(9-13)6-3-4-10(11)12/h7-10H,2-6H2,1H3/q+1
InChIKeyIIUHHFSCYKGYNP-UHFFFAOYSA-N
MW203.26 g/mol
LogP2.23
Rot. Bonds6

About 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium

1-(4,4-difluorobutyl)-3-propylimidazol-3-ium (PubChem CID 171054367) has the molecular formula C10H17F2N2+ and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1-(4,4-difluorobutyl)-3-propylimidazol-3-ium
PubChem CID171054367
Molecular FormulaC10H17F2N2+
Molecular Weight203.26 g/mol
Exact Mass203.14
IUPAC Name1-(4,4-difluorobutyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(CCCC(F)F)c1
InChIInChI=1S/C10H17F2N2/c1-2-5-13-7-8-14(9-13)6-3-4-10(11)12/h7-10H,2-6H2,1H3/q+1
InChIKeyIIUHHFSCYKGYNP-UHFFFAOYSA-N
XLogP2.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium?
The IUPAC name of 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium (CID 171054367) is 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium.
What is the SMILES notation for 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium?
The canonical SMILES for 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium is CCC[n+]1ccn(CCCC(F)F)c1.
What is the InChIKey of 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium?
The InChIKey is IIUHHFSCYKGYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N2/c1-2-5-13-7-8-14(9-13)6-3-4-10(11)12/h7-10H,2-6H2,1H3/q+1.
What are the key properties of 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium?
1-(4,4-difluorobutyl)-3-propylimidazol-3-ium has a molecular weight of 203.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobutyl)-3-propylimidazol-3-ium is sourced from PubChem (CID 171054367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).