4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate

C6H4F2O4 — CID 126736848

IUPAC4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate
SMILESO=C(F)OCC#CCOC(=O)F
InChIInChI=1S/C6H4F2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h3-4H2
InChIKeyXRKCQBLFJKQWAK-UHFFFAOYSA-N
MW178.09 g/mol
LogP1.20
Rot. Bonds2

About 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate

4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate (PubChem CID 126736848) has the molecular formula C6H4F2O4 and a molecular weight of 178.09 g/mol. Its IUPAC name is 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate.

Molecular Properties

Compound Name4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate
PubChem CID126736848
Molecular FormulaC6H4F2O4
Molecular Weight178.09 g/mol
Exact Mass178.01
IUPAC Name4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate
SMILESO=C(F)OCC#CCOC(=O)F
InChIInChI=1S/C6H4F2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h3-4H2
InChIKeyXRKCQBLFJKQWAK-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.09
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(carbonofluoridic acid);fluoromethyl carbonofluoridate
CID 175227827
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971
8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
2-methylpentyl carbonofluoridate
CID 175528242
pent-2-ynyl acetate
CID 11062392
bis(3-iodoprop-2-ynyl) carbonate
CID 12923025
5-acetyloxypent-3-ynyl acetate
CID 58361952
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
3-trimethylsilylprop-2-ynyl 2-fluoroprop-2-enoate
CID 149346214
2-iodopropyl carbonofluoridate
CID 118465559
4-bromobut-2-ynyl methyl carbonate
CID 10910712
but-2-ynyl dimethylphosphorylformate
CID 122645283

Frequently Asked Questions

What is the IUPAC name of 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate?
The IUPAC name of 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate (CID 126736848) is 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate.
What is the SMILES notation for 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate?
The canonical SMILES for 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate is O=C(F)OCC#CCOC(=O)F.
What is the InChIKey of 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate?
The InChIKey is XRKCQBLFJKQWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h3-4H2.
What are the key properties of 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate?
4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate has a molecular weight of 178.09 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate is sourced from PubChem (CID 126736848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).