3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline

C10H8F2N2OS — CID 106921389

IUPAC3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncco2)c(C(F)F)c1
InChIInChI=1S/C10H8F2N2OS/c11-9(12)7-5-6(13)1-2-8(7)16-10-14-3-4-15-10/h1-5,9H,13H2
InChIKeyBVZALGXQIOZAKY-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.35
Rot. Bonds3

About 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline

3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921389) has the molecular formula C10H8F2N2OS and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921389
Molecular FormulaC10H8F2N2OS
Molecular Weight242.25 g/mol
Exact Mass242.03
IUPAC Name3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncco2)c(C(F)F)c1
InChIInChI=1S/C10H8F2N2OS/c11-9(12)7-5-6(13)1-2-8(7)16-10-14-3-4-15-10/h1-5,9H,13H2
InChIKeyBVZALGXQIOZAKY-UHFFFAOYSA-N
XLogP3.35
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Oxazol-2-ylsulfanyl)-5-(trifluoromethyl)aniline
CID 106921301
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921322
3-Fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
4-(1,3-Oxazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
CID 106921387
5-Fluoro-4-methyl-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921411
3,4-Difluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921418
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921440
3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921442
4-Fluoro-5-iodo-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921445
2,4-Difluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921449

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921389) is 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1ccc(Sc2ncco2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is BVZALGXQIOZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2OS/c11-9(12)7-5-6(13)1-2-8(7)16-10-14-3-4-15-10/h1-5,9H,13H2.
What are the key properties of 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline?
3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 242.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).