3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline

C12H15F3N2S — CID 150774232

IUPAC3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C2CCN(S)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-5-9(6-11(16)7-10)8-1-3-17(18)4-2-8/h5-8,18H,1-4,16H2
InChIKeyKANFMSSOHZEHGV-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.31
Rot. Bonds1

About 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline

3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline (PubChem CID 150774232) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline
PubChem CID150774232
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C2CCN(S)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-5-9(6-11(16)7-10)8-1-3-17(18)4-2-8/h5-8,18H,1-4,16H2
InChIKeyKANFMSSOHZEHGV-UHFFFAOYSA-N
XLogP3.31
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline (CID 150774232) is 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline is Nc1cc(C2CCN(S)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline?
The InChIKey is KANFMSSOHZEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c13-12(14,15)10-5-9(6-11(16)7-10)8-1-3-17(18)4-2-8/h5-8,18H,1-4,16H2.
What are the key properties of 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline?
3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline has a molecular weight of 276.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 150774232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).