4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde

C6H7F4NO2 — CID 175344961

IUPAC4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1NC(C(F)F)(C(F)F)CO1
InChIInChI=1S/C6H7F4NO2/c7-4(8)6(5(9)10)2-13-3(1-12)11-6/h1,3-5,11H,2H2
InChIKeyQOQNXAVGYNRUJN-UHFFFAOYSA-N
MW201.12 g/mol
LogP0.40
Rot. Bonds3

About 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde

4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 175344961) has the molecular formula C6H7F4NO2 and a molecular weight of 201.12 g/mol. Its IUPAC name is 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID175344961
Molecular FormulaC6H7F4NO2
Molecular Weight201.12 g/mol
Exact Mass201.04
IUPAC Name4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1NC(C(F)F)(C(F)F)CO1
InChIInChI=1S/C6H7F4NO2/c7-4(8)6(5(9)10)2-13-3(1-12)11-6/h1,3-5,11H,2H2
InChIKeyQOQNXAVGYNRUJN-UHFFFAOYSA-N
XLogP0.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde (CID 175344961) is 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1NC(C(F)F)(C(F)F)CO1.
What is the InChIKey of 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is QOQNXAVGYNRUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4NO2/c7-4(8)6(5(9)10)2-13-3(1-12)11-6/h1,3-5,11H,2H2.
What are the key properties of 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde?
4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 201.12 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(difluoromethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 175344961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).