3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline

C11H12FN3S — CID 43303780

IUPAC3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline
SMILESNc1ccc(SCCn2ccnc2)c(F)c1
InChIInChI=1S/C11H12FN3S/c12-10-7-9(13)1-2-11(10)16-6-5-15-4-3-14-8-15/h1-4,7-8H,5-6,13H2
InChIKeyMVOBZPICQYCBDD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.40
Rot. Bonds4

About 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline

3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline (PubChem CID 43303780) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline
PubChem CID43303780
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline
SMILESNc1ccc(SCCn2ccnc2)c(F)c1
InChIInChI=1S/C11H12FN3S/c12-10-7-9(13)1-2-11(10)16-6-5-15-4-3-14-8-15/h1-4,7-8H,5-6,13H2
InChIKeyMVOBZPICQYCBDD-UHFFFAOYSA-N
XLogP2.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.40
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 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline (CID 43303780) is 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline is Nc1ccc(SCCn2ccnc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline?
The InChIKey is MVOBZPICQYCBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c12-10-7-9(13)1-2-11(10)16-6-5-15-4-3-14-8-15/h1-4,7-8H,5-6,13H2.
What are the key properties of 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline?
3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline has a molecular weight of 237.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline is sourced from PubChem (CID 43303780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).