(5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride

C6HF9O3 — CID 89135342

IUPAC(5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
SMILESO=C(F)C1(C(F)(F)F)O[C@H](C(F)(F)F)C(F)(F)O1
InChIInChI=1S/C6HF9O3/c7-2(16)3(6(13,14)15)17-1(4(8,9)10)5(11,12)18-3/h1H/t1-,3?/m1/s1
InChIKeyDBHXXXRJOHXMDY-HVNUGFJESA-N
MW292.05 g/mol
LogP2.31
Rot. Bonds1

About (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride

(5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride (PubChem CID 89135342) has the molecular formula C6HF9O3 and a molecular weight of 292.05 g/mol. Its IUPAC name is (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride.

Molecular Properties

Compound Name(5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
PubChem CID89135342
Molecular FormulaC6HF9O3
Molecular Weight292.05 g/mol
Exact Mass291.98
IUPAC Name(5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
SMILESO=C(F)C1(C(F)(F)F)O[C@H](C(F)(F)F)C(F)(F)O1
InChIInChI=1S/C6HF9O3/c7-2(16)3(6(13,14)15)17-1(4(8,9)10)5(11,12)18-3/h1H/t1-,3?/m1/s1
InChIKeyDBHXXXRJOHXMDY-HVNUGFJESA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
The IUPAC name of (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride (CID 89135342) is (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride.
What is the SMILES notation for (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
The canonical SMILES for (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride is O=C(F)C1(C(F)(F)F)O[C@H](C(F)(F)F)C(F)(F)O1.
What is the InChIKey of (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
The InChIKey is DBHXXXRJOHXMDY-HVNUGFJESA-N. The full InChI is InChI=1S/C6HF9O3/c7-2(16)3(6(13,14)15)17-1(4(8,9)10)5(11,12)18-3/h1H/t1-,3?/m1/s1.
What are the key properties of (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride?
(5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride has a molecular weight of 292.05 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride is sourced from PubChem (CID 89135342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).