N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C15H17F3N2S — CID 103967856

IUPACN-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFc1cc(F)c(NC2=NCC3(CCCCC3)CS2)cc1F
InChIInChI=1S/C15H17F3N2S/c16-10-6-12(18)13(7-11(10)17)20-14-19-8-15(9-21-14)4-2-1-3-5-15/h6-7H,1-5,8-9H2,(H,19,20)
InChIKeyHGPAQMSATORKPN-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.57
Rot. Bonds1

About N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967856) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967856
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFc1cc(F)c(NC2=NCC3(CCCCC3)CS2)cc1F
InChIInChI=1S/C15H17F3N2S/c16-10-6-12(18)13(7-11(10)17)20-14-19-8-15(9-21-14)4-2-1-3-5-15/h6-7H,1-5,8-9H2,(H,19,20)
InChIKeyHGPAQMSATORKPN-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,4-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967580
N-(2-fluoro-5-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967979
N-(2,4,6-trifluorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361736
N-(4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967612
N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967556
N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361043
N-(2-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967529
N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967962
N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996
N-[2-(trifluoromethyl)phenyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361025
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(4-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967525

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967856) is N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Fc1cc(F)c(NC2=NCC3(CCCCC3)CS2)cc1F.
What is the InChIKey of N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is HGPAQMSATORKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c16-10-6-12(18)13(7-11(10)17)20-14-19-8-15(9-21-14)4-2-1-3-5-15/h6-7H,1-5,8-9H2,(H,19,20).
What are the key properties of N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 314.38 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).