3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline

C10H9FN2OS — CID 106921857

IUPAC3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ncco2)c(F)c1
InChIInChI=1S/C10H9FN2OS/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyKLFVRWPSKNKVRQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.69
Rot. Bonds3

About 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline

3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline (PubChem CID 106921857) has the molecular formula C10H9FN2OS and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
PubChem CID106921857
Molecular FormulaC10H9FN2OS
Molecular Weight224.26 g/mol
Exact Mass224.04
IUPAC Name3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ncco2)c(F)c1
InChIInChI=1S/C10H9FN2OS/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyKLFVRWPSKNKVRQ-UHFFFAOYSA-N
XLogP2.69
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.69
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-[(2,6-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022476
2-[(2,5-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022830
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921271
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
3-(Difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921389
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline (CID 106921857) is 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline is Nc1ccc(CSc2ncco2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The InChIKey is KLFVRWPSKNKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2OS/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2.
What are the key properties of 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline has a molecular weight of 224.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 106921857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).