(E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine

C13H20F3N3S — CID 146489743

IUPAC(E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine
SMILESCN/C(N)=C/SC(C)C1=CN(C)C(C)C(C(F)(F)F)=C1
InChIInChI=1S/C13H20F3N3S/c1-8-11(13(14,15)16)5-10(6-19(8)4)9(2)20-7-12(17)18-3/h5-9,18H,17H2,1-4H3/b12-7+
InChIKeyFKNIMGYBQYXIRQ-KPKJPENVSA-N
MW307.39 g/mol
LogP2.79
Rot. Bonds4

About (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine

(E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine (PubChem CID 146489743) has the molecular formula C13H20F3N3S and a molecular weight of 307.39 g/mol. Its IUPAC name is (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine.

Molecular Properties

Compound Name(E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine
PubChem CID146489743
Molecular FormulaC13H20F3N3S
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name(E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine
SMILESCN/C(N)=C/SC(C)C1=CN(C)C(C)C(C(F)(F)F)=C1
InChIInChI=1S/C13H20F3N3S/c1-8-11(13(14,15)16)5-10(6-19(8)4)9(2)20-7-12(17)18-3/h5-9,18H,17H2,1-4H3/b12-7+
InChIKeyFKNIMGYBQYXIRQ-KPKJPENVSA-N
XLogP2.79
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine?
The IUPAC name of (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine (CID 146489743) is (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine.
What is the SMILES notation for (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine?
The canonical SMILES for (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine is CN/C(N)=C/SC(C)C1=CN(C)C(C)C(C(F)(F)F)=C1.
What is the InChIKey of (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine?
The InChIKey is FKNIMGYBQYXIRQ-KPKJPENVSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-8-11(13(14,15)16)5-10(6-19(8)4)9(2)20-7-12(17)18-3/h5-9,18H,17H2,1-4H3/b12-7+.
What are the key properties of (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine?
(E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine has a molecular weight of 307.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-[1,2-dimethyl-3-(trifluoromethyl)-2H-pyridin-5-yl]ethylsulfanyl]-1-N'-methylethene-1,1-diamine is sourced from PubChem (CID 146489743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).