N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

C16H19F3N2S — CID 90671462

IUPACN-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESFC(F)(F)c1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C16H19F3N2S/c17-16(18,19)12-4-6-13(7-5-12)21-14-20-11-10-15(22-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,20,21)
InChIKeyYHHLBNUWALREKE-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.31
Rot. Bonds1

About N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (PubChem CID 90671462) has the molecular formula C16H19F3N2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
PubChem CID90671462
Molecular FormulaC16H19F3N2S
Molecular Weight328.40 g/mol
Exact Mass328.12
IUPAC NameN-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESFC(F)(F)c1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C16H19F3N2S/c17-16(18,19)12-4-6-13(7-5-12)21-14-20-11-10-15(22-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,20,21)
InChIKeyYHHLBNUWALREKE-UHFFFAOYSA-N
XLogP5.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (CID 90671462) is N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is FC(F)(F)c1ccc(NC2=NCCC3(CCCCC3)S2)cc1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The InChIKey is YHHLBNUWALREKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2S/c17-16(18,19)12-4-6-13(7-5-12)21-14-20-11-10-15(22-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,20,21).
What are the key properties of N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine has a molecular weight of 328.40 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is sourced from PubChem (CID 90671462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).