2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline

C12H14F3NOS — CID 107747515

IUPAC2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCC1OCCC1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NOS/c1-7-10(4-5-17-7)18-11-3-2-8(6-9(11)16)12(13,14)15/h2-3,6-7,10H,4-5,16H2,1H3
InChIKeyYTKRSDLBXZSFOH-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.56
Rot. Bonds2

About 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline

2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 107747515) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline
PubChem CID107747515
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCC1OCCC1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NOS/c1-7-10(4-5-17-7)18-11-3-2-8(6-9(11)16)12(13,14)15/h2-3,6-7,10H,4-5,16H2,1H3
InChIKeyYTKRSDLBXZSFOH-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methyloxolan-3-yl)sulfanyl-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-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline (CID 107747515) is 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline is CC1OCCC1Sc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is YTKRSDLBXZSFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-7-10(4-5-17-7)18-11-3-2-8(6-9(11)16)12(13,14)15/h2-3,6-7,10H,4-5,16H2,1H3.
What are the key properties of 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 277.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 107747515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).