(1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine

C8H12F3N3S — CID 106433539

IUPAC(1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cncn1CCSC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-6(12)7-4-13-5-14(7)2-3-15-8(9,10)11/h4-6H,2-3,12H2,1H3/t6-/m0/s1
InChIKeySPXJEKAJZHQQOT-LURJTMIESA-N
MW239.27 g/mol
LogP2.16
Rot. Bonds4

About (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine

(1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine (PubChem CID 106433539) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine
PubChem CID106433539
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name(1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cncn1CCSC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-6(12)7-4-13-5-14(7)2-3-15-8(9,10)11/h4-6H,2-3,12H2,1H3/t6-/m0/s1
InChIKeySPXJEKAJZHQQOT-LURJTMIESA-N
XLogP2.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(5,5,5-trifluoropentyl)imidazol-4-yl]ethanamine
CID 114707019
(1R)-1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethanamine
CID 104941818
(1S)-1-[3-(2-aminoethyl)imidazol-4-yl]ethanamine
CID 104942319
1-(3-butylimidazol-4-yl)ethanamine
CID 114702792
1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethanamine
CID 114704468
1-[3-(2-methyl-2-methylsulfanylpropyl)imidazol-4-yl]ethanamine
CID 114707509
(1S)-1-(3-but-3-ynylimidazol-4-yl)ethanamine
CID 104943123
(1R)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethanamine
CID 104943294
(1S)-1-[3-(2-phenylethyl)imidazol-4-yl]ethanamine
CID 104941869
(1R)-1-(3-pent-3-ynylimidazol-4-yl)ethanamine
CID 104943939
2-methyl-1-[3-(2-methylsulfanylethyl)imidazol-4-yl]propan-1-amine
CID 102969725
(1S)-1-(3-methylimidazol-4-yl)ethanamine
CID 82898137

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine (CID 106433539) is (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine is C[C@H](N)c1cncn1CCSC(F)(F)F.
What is the InChIKey of (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine?
The InChIKey is SPXJEKAJZHQQOT-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-6(12)7-4-13-5-14(7)2-3-15-8(9,10)11/h4-6H,2-3,12H2,1H3/t6-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine?
(1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine has a molecular weight of 239.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 106433539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).