4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline

C10H10F3NOS — CID 79327378

IUPAC4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(SC2COC2)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)8-3-6(1-2-9(8)14)16-7-4-15-5-7/h1-3,7H,4-5,14H2
InChIKeyLENJNFJMTASXFR-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.78
Rot. Bonds2

About 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline

4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline (PubChem CID 79327378) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
PubChem CID79327378
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(SC2COC2)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)8-3-6(1-2-9(8)14)16-7-4-15-5-7/h1-3,7H,4-5,14H2
InChIKeyLENJNFJMTASXFR-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline (CID 79327378) is 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline is Nc1ccc(SC2COC2)cc1C(F)(F)F.
What is the InChIKey of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline?
The InChIKey is LENJNFJMTASXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c11-10(12,13)8-3-6(1-2-9(8)14)16-7-4-15-5-7/h1-3,7H,4-5,14H2.
What are the key properties of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline?
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline has a molecular weight of 249.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 79327378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).