methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate

C11H7F11N2O3 — CID 87421745

IUPACmethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate
SMILESCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)C(F)(F)n1ccnc1)C(F)(F)F
InChIInChI=1S/C11H7F11N2O3/c1-26-6(25)8(15,10(18,19)20)27-11(21,22)7(13,14)5(12)9(16,17)24-3-2-23-4-24/h2-5H,1H3
InChIKeyCVDXUFPYNZZZAF-UHFFFAOYSA-N
MW424.17 g/mol
LogP3.42
Rot. Bonds7

About methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate

methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate (PubChem CID 87421745) has the molecular formula C11H7F11N2O3 and a molecular weight of 424.17 g/mol. Its IUPAC name is methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate.

Molecular Properties

Compound Namemethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate
PubChem CID87421745
Molecular FormulaC11H7F11N2O3
Molecular Weight424.17 g/mol
Exact Mass424.03
IUPAC Namemethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate
SMILESCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)C(F)(F)n1ccnc1)C(F)(F)F
InChIInChI=1S/C11H7F11N2O3/c1-26-6(25)8(15,10(18,19)20)27-11(21,22)7(13,14)5(12)9(16,17)24-3-2-23-4-24/h2-5H,1H3
InChIKeyCVDXUFPYNZZZAF-UHFFFAOYSA-N
XLogP3.42
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.17
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate with MolForge

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Related Compounds

methyl (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propanoate
CID 124762467
2,2-difluoro-2-imidazol-1-ylacetyl fluoride
CID 71775166
1-(1,1,2,2,2-pentafluoroethyl)imidazole
CID 87105376
1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole
CID 87421571
methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
CID 53306177
1-(1,1,2,2,3,3,3-heptafluoropropyl)imidazole
CID 87105356
2-imidazol-1-ylpropan-2-ol
CID 57110355
ethyl 2-fluoro-2-imidazol-1-ylacetate
CID 79885931
methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate
CID 71452888
3-imidazol-1-yl-3-methylbutanoic acid
CID 84653037
1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)imidazole
CID 91373212
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate?
The IUPAC name of methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate (CID 87421745) is methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate.
What is the SMILES notation for methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate?
The canonical SMILES for methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate is COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)C(F)(F)n1ccnc1)C(F)(F)F.
What is the InChIKey of methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate?
The InChIKey is CVDXUFPYNZZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F11N2O3/c1-26-6(25)8(15,10(18,19)20)27-11(21,22)7(13,14)5(12)9(16,17)24-3-2-23-4-24/h2-5H,1H3.
What are the key properties of methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate?
methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate has a molecular weight of 424.17 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluoro-4-imidazol-1-ylbutoxy)propanoate is sourced from PubChem (CID 87421745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).