ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate

C16H20FIO3 — CID 11407088

IUPACethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate
SMILESCCOC(=O)C(F)C1CC(OCc2ccccc2)CC1I
InChIInChI=1S/C16H20FIO3/c1-2-20-16(19)15(17)13-8-12(9-14(13)18)21-10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3
InChIKeyYICIVXPLVKSBDZ-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate

ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate (PubChem CID 11407088) has the molecular formula C16H20FIO3 and a molecular weight of 406.24 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate
PubChem CID11407088
Molecular FormulaC16H20FIO3
Molecular Weight406.24 g/mol
Exact Mass406.04
IUPAC Nameethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate
SMILESCCOC(=O)C(F)C1CC(OCc2ccccc2)CC1I
InChIInChI=1S/C16H20FIO3/c1-2-20-16(19)15(17)13-8-12(9-14(13)18)21-10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3
InChIKeyYICIVXPLVKSBDZ-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate (CID 11407088) is ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate is CCOC(=O)C(F)C1CC(OCc2ccccc2)CC1I.
What is the InChIKey of ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate?
The InChIKey is YICIVXPLVKSBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FIO3/c1-2-20-16(19)15(17)13-8-12(9-14(13)18)21-10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate?
ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate has a molecular weight of 406.24 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(2-iodo-4-phenylmethoxycyclopentyl)acetate is sourced from PubChem (CID 11407088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).