3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid

C13H19F2N2O2+ — CID 87199203

IUPAC3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(F)(F)CCCC)c1
InChIInChI=1S/C13H18F2N2O2/c1-3-5-6-13(14,15)11(12(18)19)17-9-8-16(10-17)7-4-2/h4,8-11H,2-3,5-7H2,1H3/p+1
InChIKeyKYENSBBPPFGHLX-UHFFFAOYSA-O
MW273.30 g/mol
LogP2.41
Rot. Bonds8

About 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid

3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid (PubChem CID 87199203) has the molecular formula C13H19F2N2O2+ and a molecular weight of 273.30 g/mol. Its IUPAC name is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid
PubChem CID87199203
Molecular FormulaC13H19F2N2O2+
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(F)(F)CCCC)c1
InChIInChI=1S/C13H18F2N2O2/c1-3-5-6-13(14,15)11(12(18)19)17-9-8-16(10-17)7-4-2/h4,8-11H,2-3,5-7H2,1H3/p+1
InChIKeyKYENSBBPPFGHLX-UHFFFAOYSA-O
XLogP2.41
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526
10-(1H-imidazol-1-yl)decanoic acid
CID 12803316
12-(1H-imidazol-1-yl)dodecanoic acid
CID 12803318
2-Amino-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870512
7-(2-Methylimidazol-1-yl)heptanoic acid;hydrochloride
CID 12870528
7-(1-Imidazolyl)heptanoic acid
CID 173117
12-(1H-Imidazol-1-yl)-(Z)-octadec-9-enoic acid
CID 53364394
12-(1H-Imidazol-1-yl)octadecanoic acid
CID 53364399
11-(1H-Imidazol-1-yl)undecanoic acid
CID 12803317
3-(10-Carboxydecyl)-1-methylimidazolium bromide
CID 87318935

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid?
The IUPAC name of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid (CID 87199203) is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid.
What is the SMILES notation for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid?
The canonical SMILES for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid is C=CC[n+]1ccn(C(C(=O)O)C(F)(F)CCCC)c1.
What is the InChIKey of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid?
The InChIKey is KYENSBBPPFGHLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18F2N2O2/c1-3-5-6-13(14,15)11(12(18)19)17-9-8-16(10-17)7-4-2/h4,8-11H,2-3,5-7H2,1H3/p+1.
What are the key properties of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid?
3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid has a molecular weight of 273.30 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid is sourced from PubChem (CID 87199203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).