2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline

C13H16F3NO2S — CID 81176304

IUPAC2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CCC1CCCO1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)9-3-4-12(11(17)8-9)20(18)7-5-10-2-1-6-19-10/h3-4,8,10H,1-2,5-7,17H2
InChIKeyOJODLKAZIXGXAU-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.96
Rot. Bonds4

About 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline

2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline (PubChem CID 81176304) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline
PubChem CID81176304
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CCC1CCCO1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)9-3-4-12(11(17)8-9)20(18)7-5-10-2-1-6-19-10/h3-4,8,10H,1-2,5-7,17H2
InChIKeyOJODLKAZIXGXAU-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline (CID 81176304) is 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)CCC1CCCO1.
What is the InChIKey of 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline?
The InChIKey is OJODLKAZIXGXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)9-3-4-12(11(17)8-9)20(18)7-5-10-2-1-6-19-10/h3-4,8,10H,1-2,5-7,17H2.
What are the key properties of 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline?
2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline has a molecular weight of 307.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81176304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).