(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate

C8H8F4I2O3 — CID 54320664

IUPAC(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate
SMILESO=C(OC(=O)C(F)(F)CCI)C(F)(F)CCI
InChIInChI=1S/C8H8F4I2O3/c9-7(10,1-3-13)5(15)17-6(16)8(11,12)2-4-14/h1-4H2
InChIKeySRKDRZBJVYSWGQ-UHFFFAOYSA-N
MW481.95 g/mol
LogP2.98
Rot. Bonds6

About (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate

(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate (PubChem CID 54320664) has the molecular formula C8H8F4I2O3 and a molecular weight of 481.95 g/mol. Its IUPAC name is (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate.

Molecular Properties

Compound Name(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate
PubChem CID54320664
Molecular FormulaC8H8F4I2O3
Molecular Weight481.95 g/mol
Exact Mass481.85
IUPAC Name(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate
SMILESO=C(OC(=O)C(F)(F)CCI)C(F)(F)CCI
InChIInChI=1S/C8H8F4I2O3/c9-7(10,1-3-13)5(15)17-6(16)8(11,12)2-4-14/h1-4H2
InChIKeySRKDRZBJVYSWGQ-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-iodoacetyl) 2,2,2-trifluoroacetate
CID 87858141
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
ethyl 2,2-difluoro-5-oxoheptanoate
CID 102436729
4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174484688
(2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate
CID 87155885
ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 162534330
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
CID 2776771
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate?
The IUPAC name of (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate (CID 54320664) is (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate.
What is the SMILES notation for (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate?
The canonical SMILES for (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate is O=C(OC(=O)C(F)(F)CCI)C(F)(F)CCI.
What is the InChIKey of (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate?
The InChIKey is SRKDRZBJVYSWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4I2O3/c9-7(10,1-3-13)5(15)17-6(16)8(11,12)2-4-14/h1-4H2.
What are the key properties of (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate?
(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate has a molecular weight of 481.95 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate is sourced from PubChem (CID 54320664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).