4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline

C11H10F3N3S — CID 15077515

IUPAC4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline
SMILESCn1ccnc1Sc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N3S/c1-17-5-4-16-10(17)18-9-3-2-7(15)6-8(9)11(12,13)14/h2-6H,15H2,1H3
InChIKeyLKSPMDWYEJFATL-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.17
Rot. Bonds2

About 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline

4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline (PubChem CID 15077515) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline
PubChem CID15077515
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline
SMILESCn1ccnc1Sc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N3S/c1-17-5-4-16-10(17)18-9-3-2-7(15)6-8(9)11(12,13)14/h2-6H,15H2,1H3
InChIKeyLKSPMDWYEJFATL-UHFFFAOYSA-N
XLogP3.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.17
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 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline (CID 15077515) is 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline is Cn1ccnc1Sc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline?
The InChIKey is LKSPMDWYEJFATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-17-5-4-16-10(17)18-9-3-2-7(15)6-8(9)11(12,13)14/h2-6H,15H2,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline?
4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline has a molecular weight of 273.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 15077515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).