2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine

C14H24F3N3S — CID 167205389

IUPAC2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine
SMILESFC(F)(F)SNC1CCC2(CC1)CN(CC1CCNC1)C2
InChIInChI=1S/C14H24F3N3S/c15-14(16,17)21-19-12-1-4-13(5-2-12)9-20(10-13)8-11-3-6-18-7-11/h11-12,18-19H,1-10H2
InChIKeyDFLQTHPWIRJXES-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.60
Rot. Bonds4

About 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine

2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine (PubChem CID 167205389) has the molecular formula C14H24F3N3S and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine
PubChem CID167205389
Molecular FormulaC14H24F3N3S
Molecular Weight323.43 g/mol
Exact Mass323.16
IUPAC Name2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine
SMILESFC(F)(F)SNC1CCC2(CC1)CN(CC1CCNC1)C2
InChIInChI=1S/C14H24F3N3S/c15-14(16,17)21-19-12-1-4-13(5-2-12)9-20(10-13)8-11-3-6-18-7-11/h11-12,18-19H,1-10H2
InChIKeyDFLQTHPWIRJXES-UHFFFAOYSA-N
XLogP2.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine?
The IUPAC name of 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine (CID 167205389) is 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine?
The canonical SMILES for 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine is FC(F)(F)SNC1CCC2(CC1)CN(CC1CCNC1)C2.
What is the InChIKey of 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine?
The InChIKey is DFLQTHPWIRJXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3S/c15-14(16,17)21-19-12-1-4-13(5-2-12)9-20(10-13)8-11-3-6-18-7-11/h11-12,18-19H,1-10H2.
What are the key properties of 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine?
2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine has a molecular weight of 323.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethyl)-N-(trifluoromethylsulfanyl)-2-azaspiro[3.5]nonan-7-amine is sourced from PubChem (CID 167205389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).