2-Iodopropyl carbonofluoridate

C4H6FIO2 — CID 118465559

IUPAC2-iodopropyl carbonofluoridate
SMILESCC(COC(=O)F)I
InChIInChI=1S/C4H6FIO2/c1-3(6)2-8-4(5)7/h3H,2H2,1H3
InChIKeyBTZNYXOSGMQMLX-UHFFFAOYSA-N
MW231.99 g/mol
LogP2.20
Rot. Bonds3

About 2-Iodopropyl carbonofluoridate

2-Iodopropyl carbonofluoridate (PubChem CID 118465559) has the molecular formula C4H6FIO2 and a molecular weight of 231.99 g/mol. Its IUPAC name is 2-iodopropyl carbonofluoridate.

Molecular Properties

Compound Name2-Iodopropyl carbonofluoridate
PubChem CID118465559
Molecular FormulaC4H6FIO2
Molecular Weight231.99 g/mol
Exact Mass231.94
IUPAC Name2-iodopropyl carbonofluoridate
SMILESCC(COC(=O)F)I
InChIInChI=1S/C4H6FIO2/c1-3(6)2-8-4(5)7/h3H,2H2,1H3
InChIKeyBTZNYXOSGMQMLX-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity86

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.99
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propyl fluoroformate
CID 12545972
(3-Fluoro-2-iodopropyl) acetate
CID 59838584
1-Fluoroethyl carboniodidate
CID 124087395
Propyl [ethyl(methyl)-lambda3-iodanyl]formate
CID 89001635
Propyl carboniodidate
CID 89004841
Ethyl propyliodanuidylformate
CID 156903388
Propyl ethyliodanuidylformate
CID 156903390
Propyl propyliodanuidylformate
CID 156903410

Frequently Asked Questions

What is the IUPAC name of 2-Iodopropyl carbonofluoridate?
The IUPAC name of 2-Iodopropyl carbonofluoridate (CID 118465559) is 2-iodopropyl carbonofluoridate.
What is the SMILES notation for 2-Iodopropyl carbonofluoridate?
The canonical SMILES for 2-Iodopropyl carbonofluoridate is CC(COC(=O)F)I.
What is the InChIKey of 2-Iodopropyl carbonofluoridate?
The InChIKey is BTZNYXOSGMQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FIO2/c1-3(6)2-8-4(5)7/h3H,2H2,1H3.
What are the key properties of 2-Iodopropyl carbonofluoridate?
2-Iodopropyl carbonofluoridate has a molecular weight of 231.99 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Iodopropyl carbonofluoridate is sourced from PubChem (CID 118465559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).