2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

C12H14F3NO2S — CID 43251117

IUPAC2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC1CCOCO1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)8-1-2-11(10(16)5-8)19-6-9-3-4-17-7-18-9/h1-2,5,9H,3-4,6-7,16H2
InChIKeyIPABPXDVVFFNKN-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.14
Rot. Bonds3

About 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 43251117) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID43251117
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC1CCOCO1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)8-1-2-11(10(16)5-8)19-6-9-3-4-17-7-18-9/h1-2,5,9H,3-4,6-7,16H2
InChIKeyIPABPXDVVFFNKN-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline 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 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (CID 43251117) is 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCC1CCOCO1.
What is the InChIKey of 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is IPABPXDVVFFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)8-1-2-11(10(16)5-8)19-6-9-3-4-17-7-18-9/h1-2,5,9H,3-4,6-7,16H2.
What are the key properties of 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 293.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-4-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).