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

C13H16F3NOS — CID 43251159

IUPAC2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC1CCCCO1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)9-4-5-12(11(17)7-9)19-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,17H2
InChIKeySHCRPLRQRGGMLQ-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.95
Rot. Bonds3

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

2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 43251159) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID43251159
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC1CCCCO1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)9-4-5-12(11(17)7-9)19-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,17H2
InChIKeySHCRPLRQRGGMLQ-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.95
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-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (CID 43251159) is 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCC1CCCCO1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is SHCRPLRQRGGMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)9-4-5-12(11(17)7-9)19-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,17H2.
What are the key properties of 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 291.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).