N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C15H17F3N2S — CID 62527099

IUPACN-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESFC(F)(F)c1ccccc1NC1=NC2(CCCCC2)CS1
InChIInChI=1S/C15H17F3N2S/c16-15(17,18)11-6-2-3-7-12(11)19-13-20-14(10-21-13)8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyXFATVPYZAMEKHB-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.92
Rot. Bonds1

About N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62527099) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62527099
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESFC(F)(F)c1ccccc1NC1=NC2(CCCCC2)CS1
InChIInChI=1S/C15H17F3N2S/c16-15(17,18)11-6-2-3-7-12(11)19-13-20-14(10-21-13)8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyXFATVPYZAMEKHB-UHFFFAOYSA-N
XLogP4.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62527099) is N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is FC(F)(F)c1ccccc1NC1=NC2(CCCCC2)CS1.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is XFATVPYZAMEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c16-15(17,18)11-6-2-3-7-12(11)19-13-20-14(10-21-13)8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2,(H,19,20).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 314.38 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62527099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).