2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

C12H14F3NOS — CID 43134962

IUPAC2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC1CCCO1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)8-3-4-11(10(16)6-8)18-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,16H2
InChIKeyZESMQSCFQIQHQG-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.56
Rot. Bonds3

About 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 43134962) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID43134962
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC1CCCO1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)8-3-4-11(10(16)6-8)18-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,16H2
InChIKeyZESMQSCFQIQHQG-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (CID 43134962) is 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is ZESMQSCFQIQHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)8-3-4-11(10(16)6-8)18-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,16H2.
What are the key properties of 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 277.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43134962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).