[1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate

C9H10F5IO5 — CID 148534487

IUPAC[1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)OC(OCCC(C)(F)F)(OC(=O)I)C(F)(F)F
InChIInChI=1S/C9H10F5IO5/c1-5(16)19-9(8(12,13)14,20-6(15)17)18-4-3-7(2,10)11/h3-4H2,1-2H3
InChIKeyMQXRSEUOCQIJOM-UHFFFAOYSA-N
MW420.07 g/mol
LogP3.40
Rot. Bonds6

About [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate

[1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate (PubChem CID 148534487) has the molecular formula C9H10F5IO5 and a molecular weight of 420.07 g/mol. Its IUPAC name is [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate.

Molecular Properties

Compound Name[1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate
PubChem CID148534487
Molecular FormulaC9H10F5IO5
Molecular Weight420.07 g/mol
Exact Mass419.95
IUPAC Name[1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)OC(OCCC(C)(F)F)(OC(=O)I)C(F)(F)F
InChIInChI=1S/C9H10F5IO5/c1-5(16)19-9(8(12,13)14,20-6(15)17)18-4-3-7(2,10)11/h3-4H2,1-2H3
InChIKeyMQXRSEUOCQIJOM-UHFFFAOYSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.07
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate
CID 146175512
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
2-(1,1-difluoroethoxy)ethyl carboniodidate
CID 149498946
2-(3,3-difluorobutoxy)propan-2-yl formate
CID 140677265
2-(3,3-difluorobutoxy)propanoic acid
CID 84658279
3-methylnon-6-en-3-yl acetate
CID 131887994
[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate
CID 118261279
CID 87608976
CID 87608976
CID 87138094
CID 87138094
3,3-difluorobutyl prop-2-enoate
CID 139844098
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate
CID 160602540

Frequently Asked Questions

What is the IUPAC name of [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate?
The IUPAC name of [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate (CID 148534487) is [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate.
What is the SMILES notation for [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate?
The canonical SMILES for [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate is CC(=O)OC(OCCC(C)(F)F)(OC(=O)I)C(F)(F)F.
What is the InChIKey of [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate?
The InChIKey is MQXRSEUOCQIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5IO5/c1-5(16)19-9(8(12,13)14,20-6(15)17)18-4-3-7(2,10)11/h3-4H2,1-2H3.
What are the key properties of [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate?
[1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate has a molecular weight of 420.07 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboniodidoyloxy-1-(3,3-difluorobutoxy)-2,2,2-trifluoroethyl] acetate is sourced from PubChem (CID 148534487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).