1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole

C9H4Cl2F10N2O — CID 87421571

IUPAC1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole
SMILESFC(OC(F)(F)C(F)(F)C(F)(Cl)C(F)(F)Cl)C(F)(F)n1ccnc1
InChIInChI=1S/C9H4Cl2F10N2O/c10-6(15,8(11,18)19)7(16,17)9(20,21)24-4(12)5(13,14)23-2-1-22-3-23/h1-4H
InChIKeyOZXAYWVLMVSAKS-UHFFFAOYSA-N
MW417.03 g/mol
LogP4.71
Rot. Bonds7

About 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole

1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole (PubChem CID 87421571) has the molecular formula C9H4Cl2F10N2O and a molecular weight of 417.03 g/mol. Its IUPAC name is 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole.

Molecular Properties

Compound Name1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole
PubChem CID87421571
Molecular FormulaC9H4Cl2F10N2O
Molecular Weight417.03 g/mol
Exact Mass415.95
IUPAC Name1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole
SMILESFC(OC(F)(F)C(F)(F)C(F)(Cl)C(F)(F)Cl)C(F)(F)n1ccnc1
InChIInChI=1S/C9H4Cl2F10N2O/c10-6(15,8(11,18)19)7(16,17)9(20,21)24-4(12)5(13,14)23-2-1-22-3-23/h1-4H
InChIKeyOZXAYWVLMVSAKS-UHFFFAOYSA-N
XLogP4.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.03
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole?
The IUPAC name of 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole (CID 87421571) is 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole.
What is the SMILES notation for 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole?
The canonical SMILES for 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole is FC(OC(F)(F)C(F)(F)C(F)(Cl)C(F)(F)Cl)C(F)(F)n1ccnc1.
What is the InChIKey of 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole?
The InChIKey is OZXAYWVLMVSAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F10N2O/c10-6(15,8(11,18)19)7(16,17)9(20,21)24-4(12)5(13,14)23-2-1-22-3-23/h1-4H.
What are the key properties of 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole?
1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole has a molecular weight of 417.03 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutoxy)-1,1,2-trifluoroethyl]imidazole is sourced from PubChem (CID 87421571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).