3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline

C10H9F2N3S — CID 107779324

IUPAC3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncc[nH]2)c(C(F)F)c1
InChIInChI=1S/C10H9F2N3S/c11-9(12)7-5-6(13)1-2-8(7)16-10-14-3-4-15-10/h1-5,9H,13H2,(H,14,15)
InChIKeyLIQSILLNICTKAG-UHFFFAOYSA-N
MW241.27 g/mol
LogP3.08
Rot. Bonds3

About 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline

3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline (PubChem CID 107779324) has the molecular formula C10H9F2N3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline
PubChem CID107779324
Molecular FormulaC10H9F2N3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncc[nH]2)c(C(F)F)c1
InChIInChI=1S/C10H9F2N3S/c11-9(12)7-5-6(13)1-2-8(7)16-10-14-3-4-15-10/h1-5,9H,13H2,(H,14,15)
InChIKeyLIQSILLNICTKAG-UHFFFAOYSA-N
XLogP3.08
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline
CID 63734307
3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline
CID 55229277
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]ethanol
CID 107783375
4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine
CID 21482783
4-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779420
4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline
CID 63735346
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine
CID 114000787
4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779438
3-(difluoromethyl)-4-(2-methylphenyl)sulfanylaniline
CID 63735518
4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779448
6-(1H-imidazol-2-ylsulfanyl)quinolin-5-amine
CID 107779336
3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779410

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline (CID 107779324) is 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline is Nc1ccc(Sc2ncc[nH]2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline?
The InChIKey is LIQSILLNICTKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3S/c11-9(12)7-5-6(13)1-2-8(7)16-10-14-3-4-15-10/h1-5,9H,13H2,(H,14,15).
What are the key properties of 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline?
3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline has a molecular weight of 241.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 107779324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).