N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine

C20H18F6N2S2 — CID 19771658

IUPACN-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine
SMILESFC(F)(F)Sc1ccc(C(NC2=NCCCC2)c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F6N2S2/c21-19(22,23)29-15-8-4-13(5-9-15)18(28-17-3-1-2-12-27-17)14-6-10-16(11-7-14)30-20(24,25)26/h4-11,18H,1-3,12H2,(H,27,28)
InChIKeyZGAZOVDYQZLWSU-UHFFFAOYSA-N
MW464.50 g/mol
LogP7.17
Rot. Bonds5

About N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine

N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine (PubChem CID 19771658) has the molecular formula C20H18F6N2S2 and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine.

Molecular Properties

Compound NameN-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine
PubChem CID19771658
Molecular FormulaC20H18F6N2S2
Molecular Weight464.50 g/mol
Exact Mass464.08
IUPAC NameN-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine
SMILESFC(F)(F)Sc1ccc(C(NC2=NCCCC2)c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F6N2S2/c21-19(22,23)29-15-8-4-13(5-9-15)18(28-17-3-1-2-12-27-17)14-6-10-16(11-7-14)30-20(24,25)26/h4-11,18H,1-3,12H2,(H,27,28)
InChIKeyZGAZOVDYQZLWSU-UHFFFAOYSA-N
XLogP7.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine?
The IUPAC name of N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine (CID 19771658) is N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine.
What is the SMILES notation for N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine?
The canonical SMILES for N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine is FC(F)(F)Sc1ccc(C(NC2=NCCCC2)c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine?
The InChIKey is ZGAZOVDYQZLWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2S2/c21-19(22,23)29-15-8-4-13(5-9-15)18(28-17-3-1-2-12-27-17)14-6-10-16(11-7-14)30-20(24,25)26/h4-11,18H,1-3,12H2,(H,27,28).
What are the key properties of N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine?
N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine has a molecular weight of 464.50 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine is sourced from PubChem (CID 19771658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).