3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate

C15H14F2IO4- — CID 171407127

IUPAC3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
SMILESO=C(OC(C1CCCC1)C(F)(F)C(=O)[O-])c1ccc(I)cc1
InChIInChI=1S/C15H15F2IO4/c16-15(17,14(20)21)12(9-3-1-2-4-9)22-13(19)10-5-7-11(18)8-6-10/h5-9,12H,1-4H2,(H,20,21)/p-1
InChIKeyPFPCTFXLIITEIC-UHFFFAOYSA-M
MW423.17 g/mol
LogP2.39
Rot. Bonds5

About 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate

3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate (PubChem CID 171407127) has the molecular formula C15H14F2IO4- and a molecular weight of 423.17 g/mol. Its IUPAC name is 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate.

Molecular Properties

Compound Name3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
PubChem CID171407127
Molecular FormulaC15H14F2IO4-
Molecular Weight423.17 g/mol
Exact Mass422.99
IUPAC Name3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
SMILESO=C(OC(C1CCCC1)C(F)(F)C(=O)[O-])c1ccc(I)cc1
InChIInChI=1S/C15H15F2IO4/c16-15(17,14(20)21)12(9-3-1-2-4-9)22-13(19)10-5-7-11(18)8-6-10/h5-9,12H,1-4H2,(H,20,21)/p-1
InChIKeyPFPCTFXLIITEIC-UHFFFAOYSA-M
XLogP2.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.17
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
The IUPAC name of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate (CID 171407127) is 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate.
What is the SMILES notation for 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
The canonical SMILES for 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate is O=C(OC(C1CCCC1)C(F)(F)C(=O)[O-])c1ccc(I)cc1.
What is the InChIKey of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
The InChIKey is PFPCTFXLIITEIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F2IO4/c16-15(17,14(20)21)12(9-3-1-2-4-9)22-13(19)10-5-7-11(18)8-6-10/h5-9,12H,1-4H2,(H,20,21)/p-1.
What are the key properties of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate has a molecular weight of 423.17 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate is sourced from PubChem (CID 171407127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).