2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline

C12H15F3N2S — CID 115502367

IUPAC2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
SMILESCSCCC1CNc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C12H15F3N2S/c1-18-5-4-9-7-16-11-6-8(12(13,14)15)2-3-10(11)17-9/h2-3,6,9,16-17H,4-5,7H2,1H3
InChIKeyLLEKHAKQBOVJHN-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.66
Rot. Bonds3

About 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline

2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline (PubChem CID 115502367) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
PubChem CID115502367
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
SMILESCSCCC1CNc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C12H15F3N2S/c1-18-5-4-9-7-16-11-6-8(12(13,14)15)2-3-10(11)17-9/h2-3,6,9,16-17H,4-5,7H2,1H3
InChIKeyLLEKHAKQBOVJHN-UHFFFAOYSA-N
XLogP3.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 113324376
2-propan-2-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 115502366
(2S)-2-ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67764160
(2S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 142935353
3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218544
N-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]methanamine
CID 117202732
3-propan-2-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 63386100
3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986085
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
3-butan-2-yl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986061
3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 105356315
(NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine
CID 136621148

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline (CID 115502367) is 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline is CSCCC1CNc2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline?
The InChIKey is LLEKHAKQBOVJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-18-5-4-9-7-16-11-6-8(12(13,14)15)2-3-10(11)17-9/h2-3,6,9,16-17H,4-5,7H2,1H3.
What are the key properties of 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline?
2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline has a molecular weight of 276.33 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 115502367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).