(5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

C7H3F6NO4 — CID 10660285

IUPAC(5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESO=C=NC[C@@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H3F6NO4/c8-6(9,10)5(7(11,12)13)17-3(1-14-2-15)4(16)18-5/h3H,1H2/t3-/m0/s1
InChIKeyOFIYRPSTYBUQAG-VKHMYHEASA-N
MW279.09 g/mol
LogP1.09
Rot. Bonds2

About (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

(5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (PubChem CID 10660285) has the molecular formula C7H3F6NO4 and a molecular weight of 279.09 g/mol. Its IUPAC name is (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
PubChem CID10660285
Molecular FormulaC7H3F6NO4
Molecular Weight279.09 g/mol
Exact Mass279.00
IUPAC Name(5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESO=C=NC[C@@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H3F6NO4/c8-6(9,10)5(7(11,12)13)17-3(1-14-2-15)4(16)18-5/h3H,1H2/t3-/m0/s1
InChIKeyOFIYRPSTYBUQAG-VKHMYHEASA-N
XLogP1.09
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (CID 10660285) is (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is O=C=NC[C@@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The InChIKey is OFIYRPSTYBUQAG-VKHMYHEASA-N. The full InChI is InChI=1S/C7H3F6NO4/c8-6(9,10)5(7(11,12)13)17-3(1-14-2-15)4(16)18-5/h3H,1H2/t3-/m0/s1.
What are the key properties of (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
(5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one has a molecular weight of 279.09 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 10660285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).