3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal

C16H20F3NO4S — CID 174902723

IUPAC3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal
SMILESO=CCCOC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO4S/c17-16(18,19)25(22,23)15-8-4-13(5-9-15)20-12-2-6-14(7-3-12)24-11-1-10-21/h4-5,8-10,12,14,20H,1-3,6-7,11H2
InChIKeyFFYLIFIHHLAUEO-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.31
Rot. Bonds7

About 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal

3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal (PubChem CID 174902723) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal
PubChem CID174902723
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal
SMILESO=CCCOC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO4S/c17-16(18,19)25(22,23)15-8-4-13(5-9-15)20-12-2-6-14(7-3-12)24-11-1-10-21/h4-5,8-10,12,14,20H,1-3,6-7,11H2
InChIKeyFFYLIFIHHLAUEO-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal?
The IUPAC name of 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal (CID 174902723) is 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal.
What is the SMILES notation for 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal?
The canonical SMILES for 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal is O=CCCOC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal?
The InChIKey is FFYLIFIHHLAUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c17-16(18,19)25(22,23)15-8-4-13(5-9-15)20-12-2-6-14(7-3-12)24-11-1-10-21/h4-5,8-10,12,14,20H,1-3,6-7,11H2.
What are the key properties of 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal?
3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal has a molecular weight of 379.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropanal is sourced from PubChem (CID 174902723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).