4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde

C14H17F2NO3S — CID 134222084

IUPAC4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde
SMILESCC1(C)OC(c2ccc(S(=O)CF)cc2)C(CF)N1C=O
InChIInChI=1S/C14H17F2NO3S/c1-14(2)17(9-18)12(7-15)13(20-14)10-3-5-11(6-4-10)21(19)8-16/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyRWPSNSKKEHXSOE-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.33
Rot. Bonds5

About 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde

4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde (PubChem CID 134222084) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde.

Molecular Properties

Compound Name4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde
PubChem CID134222084
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde
SMILESCC1(C)OC(c2ccc(S(=O)CF)cc2)C(CF)N1C=O
InChIInChI=1S/C14H17F2NO3S/c1-14(2)17(9-18)12(7-15)13(20-14)10-3-5-11(6-4-10)21(19)8-16/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyRWPSNSKKEHXSOE-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
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-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde?
The IUPAC name of 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde (CID 134222084) is 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde.
What is the SMILES notation for 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde?
The canonical SMILES for 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde is CC1(C)OC(c2ccc(S(=O)CF)cc2)C(CF)N1C=O.
What is the InChIKey of 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde?
The InChIKey is RWPSNSKKEHXSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-14(2)17(9-18)12(7-15)13(20-14)10-3-5-11(6-4-10)21(19)8-16/h3-6,9,12-13H,7-8H2,1-2H3.
What are the key properties of 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde?
4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde has a molecular weight of 317.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-5-[4-(fluoromethylsulfinyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde is sourced from PubChem (CID 134222084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).