2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline

C11H12F3NOS — CID 63558577

IUPAC2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SC1CCOC1
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)7-1-2-10(9(15)5-7)17-8-3-4-16-6-8/h1-2,5,8H,3-4,6,15H2
InChIKeyBHYULQUACMWQSI-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.17
Rot. Bonds2

About 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline

2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 63558577) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID63558577
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SC1CCOC1
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)7-1-2-10(9(15)5-7)17-8-3-4-16-6-8/h1-2,5,8H,3-4,6,15H2
InChIKeyBHYULQUACMWQSI-UHFFFAOYSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.17
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 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline (CID 63558577) is 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SC1CCOC1.
What is the InChIKey of 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is BHYULQUACMWQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c12-11(13,14)7-1-2-10(9(15)5-7)17-8-3-4-16-6-8/h1-2,5,8H,3-4,6,15H2.
What are the key properties of 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 263.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 63558577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).