1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine

C12H23F3N2S — CID 170623102

IUPAC1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine
SMILESCCCCSN1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2S/c1-2-3-10-18-17-8-4-11(5-9-17)16-7-6-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyPTNBJGDFAWOJSA-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.44
Rot. Bonds7

About 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine

1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine (PubChem CID 170623102) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine.

Molecular Properties

Compound Name1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine
PubChem CID170623102
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine
SMILESCCCCSN1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2S/c1-2-3-10-18-17-8-4-11(5-9-17)16-7-6-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyPTNBJGDFAWOJSA-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine?
The IUPAC name of 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine (CID 170623102) is 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine.
What is the SMILES notation for 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine?
The canonical SMILES for 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine is CCCCSN1CCC(NCCC(F)(F)F)CC1.
What is the InChIKey of 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine?
The InChIKey is PTNBJGDFAWOJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-2-3-10-18-17-8-4-11(5-9-17)16-7-6-12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine?
1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine has a molecular weight of 284.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine is sourced from PubChem (CID 170623102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).