methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)

C6H5ClF6O6 — CID 172751542

IUPACmethyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C2H3ClO2.2C2HF3O2/c1-5-2(3)4;2*3-2(4,5)1(6)7/h1H3;2*(H,6,7)
InChIKeyKLDHIUDKJYSTPA-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.26
Rot. Bonds

About methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)

methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172751542) has the molecular formula C6H5ClF6O6 and a molecular weight of 322.54 g/mol. Its IUPAC name is methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
PubChem CID172751542
Molecular FormulaC6H5ClF6O6
Molecular Weight322.54 g/mol
Exact Mass321.97
IUPAC Namemethyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C2H3ClO2.2C2HF3O2/c1-5-2(3)4;2*3-2(4,5)1(6)7/h1H3;2*(H,6,7)
InChIKeyKLDHIUDKJYSTPA-UHFFFAOYSA-N
XLogP2.26
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
N-methoxymethanamine;2,2,2-trifluoroacetic acid
CID 86135706
azane;methyl carbonochloridate
CID 126567257
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
CID 85392225
CID 85392225
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516

Frequently Asked Questions

What is the IUPAC name of methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid) (CID 172751542) is methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid) is COC(=O)Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KLDHIUDKJYSTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClO2.2C2HF3O2/c1-5-2(3)4;2*3-2(4,5)1(6)7/h1H3;2*(H,6,7).
What are the key properties of methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)?
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 322.54 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172751542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).