4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde

C12H14F3NO2S — CID 138529953

IUPAC4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde
SMILESCCN(CC)c1ccc(C=O)c(OSC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2S/c1-3-16(4-2)10-6-5-9(8-17)11(7-10)18-19-12(13,14)15/h5-8H,3-4H2,1-2H3
InChIKeyVWIRVCZKZHROKH-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.89
Rot. Bonds6

About 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde

4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde (PubChem CID 138529953) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde.

Molecular Properties

Compound Name4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde
PubChem CID138529953
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde
SMILESCCN(CC)c1ccc(C=O)c(OSC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2S/c1-3-16(4-2)10-6-5-9(8-17)11(7-10)18-19-12(13,14)15/h5-8H,3-4H2,1-2H3
InChIKeyVWIRVCZKZHROKH-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde?
The IUPAC name of 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde (CID 138529953) is 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde.
What is the SMILES notation for 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde?
The canonical SMILES for 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde is CCN(CC)c1ccc(C=O)c(OSC(F)(F)F)c1.
What is the InChIKey of 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde?
The InChIKey is VWIRVCZKZHROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-3-16(4-2)10-6-5-9(8-17)11(7-10)18-19-12(13,14)15/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde?
4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde has a molecular weight of 293.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde is sourced from PubChem (CID 138529953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).