2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine

C13H14F3N3S — CID 107524443

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCn1ccnc1SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3S/c1-19-7-6-18-12(19)20-8-11(17)9-2-4-10(5-3-9)13(14,15)16/h2-7,11H,8,17H2,1H3
InChIKeyIWKCTDRCDGTKCY-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.23
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine

2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 107524443) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID107524443
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCn1ccnc1SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3S/c1-19-7-6-18-12(19)20-8-11(17)9-2-4-10(5-3-9)13(14,15)16/h2-7,11H,8,17H2,1H3
InChIKeyIWKCTDRCDGTKCY-UHFFFAOYSA-N
XLogP3.23
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64621169
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411
1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 64621367
(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 94603340
(1R)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 94603339
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 107524855
2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 65132708
1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 115580384
3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
CID 103371379
2-(4-chlorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 66144558
(1R)-2-fluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 130899133
1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-1-amine
CID 61032956

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 107524443) is 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine is Cn1ccnc1SCC(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is IWKCTDRCDGTKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-19-7-6-18-12(19)20-8-11(17)9-2-4-10(5-3-9)13(14,15)16/h2-7,11H,8,17H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 301.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 107524443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).