4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine

C9H11F3N2S — CID 116627036

IUPAC4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine
SMILESNc1cc(CCCSC(F)(F)F)ccn1
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)15-5-1-2-7-3-4-14-8(13)6-7/h3-4,6H,1-2,5H2,(H2,13,14)
InChIKeyODYABWXGZLDTGF-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.85
Rot. Bonds4

About 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine

4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine (PubChem CID 116627036) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine
PubChem CID116627036
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine
SMILESNc1cc(CCCSC(F)(F)F)ccn1
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)15-5-1-2-7-3-4-14-8(13)6-7/h3-4,6H,1-2,5H2,(H2,13,14)
InChIKeyODYABWXGZLDTGF-UHFFFAOYSA-N
XLogP2.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine?
The IUPAC name of 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine (CID 116627036) is 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine.
What is the SMILES notation for 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine?
The canonical SMILES for 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine is Nc1cc(CCCSC(F)(F)F)ccn1.
What is the InChIKey of 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine?
The InChIKey is ODYABWXGZLDTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c10-9(11,12)15-5-1-2-7-3-4-14-8(13)6-7/h3-4,6H,1-2,5H2,(H2,13,14).
What are the key properties of 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine?
4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine has a molecular weight of 236.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethylsulfanyl)propyl]pyridin-2-amine is sourced from PubChem (CID 116627036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).