4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline

C13H16F3NO2S — CID 106495284

IUPAC4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(CS(=O)CC2CCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)12-6-10(17)4-3-9(12)7-20(18)8-11-2-1-5-19-11/h3-4,6,11H,1-2,5,7-8,17H2
InChIKeyVBXNYJXEZQHXSC-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.72
Rot. Bonds4

About 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline

4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 106495284) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
PubChem CID106495284
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(CS(=O)CC2CCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)12-6-10(17)4-3-9(12)7-20(18)8-11-2-1-5-19-11/h3-4,6,11H,1-2,5,7-8,17H2
InChIKeyVBXNYJXEZQHXSC-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495246
2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
CID 91433320
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495288
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
CID 106495251
3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile
CID 106497369
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
5-(oxolan-2-ylmethylsulfinylmethyl)furan-2-carbaldehyde
CID 106497234

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline (CID 106495284) is 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline is Nc1ccc(CS(=O)CC2CCCO2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is VBXNYJXEZQHXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)12-6-10(17)4-3-9(12)7-20(18)8-11-2-1-5-19-11/h3-4,6,11H,1-2,5,7-8,17H2.
What are the key properties of 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline?
4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 307.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106495284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).