2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

C13H14F3N3S — CID 66154718

IUPAC2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCCn1cncc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H14F3N3S/c1-2-19-8-18-6-10(19)7-20-12-4-3-9(5-11(12)17)13(14,15)16/h3-6,8H,2,7,17H2,1H3
InChIKeyZRZPTFPKURLGJE-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.80
Rot. Bonds4

About 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 66154718) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID66154718
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCCn1cncc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H14F3N3S/c1-2-19-8-18-6-10(19)7-20-12-4-3-9(5-11(12)17)13(14,15)16/h3-6,8H,2,7,17H2,1H3
InChIKeyZRZPTFPKURLGJE-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 66154718) is 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is CCn1cncc1CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is ZRZPTFPKURLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-2-19-8-18-6-10(19)7-20-12-4-3-9(5-11(12)17)13(14,15)16/h3-6,8H,2,7,17H2,1H3.
What are the key properties of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 301.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 66154718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).