ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate

C9H14FIO2 — CID 101113631

IUPACethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate
SMILESCCOC(=O)C(F)[C@H]1CCC[C@H]1I
InChIInChI=1S/C9H14FIO2/c1-2-13-9(12)8(10)6-4-3-5-7(6)11/h6-8H,2-5H2,1H3/t6-,7+,8?/m0/s1
InChIKeyPDEVPATYJZBBDK-KJFJCRTCSA-N
MW300.11 g/mol
LogP2.49
Rot. Bonds3

About ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate

ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate (PubChem CID 101113631) has the molecular formula C9H14FIO2 and a molecular weight of 300.11 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate
PubChem CID101113631
Molecular FormulaC9H14FIO2
Molecular Weight300.11 g/mol
Exact Mass300.00
IUPAC Nameethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate
SMILESCCOC(=O)C(F)[C@H]1CCC[C@H]1I
InChIInChI=1S/C9H14FIO2/c1-2-13-9(12)8(10)6-4-3-5-7(6)11/h6-8H,2-5H2,1H3/t6-,7+,8?/m0/s1
InChIKeyPDEVPATYJZBBDK-KJFJCRTCSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1R,2R)-2-iodocyclopentyl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate (CID 101113631) is ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate is CCOC(=O)C(F)[C@H]1CCC[C@H]1I.
What is the InChIKey of ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate?
The InChIKey is PDEVPATYJZBBDK-KJFJCRTCSA-N. The full InChI is InChI=1S/C9H14FIO2/c1-2-13-9(12)8(10)6-4-3-5-7(6)11/h6-8H,2-5H2,1H3/t6-,7+,8?/m0/s1.
What are the key properties of ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate?
ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate has a molecular weight of 300.11 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[(1R,2R)-2-iodocyclopentyl]acetate is sourced from PubChem (CID 101113631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).