4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline

C12H13FN2OS — CID 106922180

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
SMILESCc1nc(SCc2ccc(N)c(F)c2)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)17-6-9-3-4-11(14)10(13)5-9/h3-5H,6,14H2,1-2H3
InChIKeyURNFKTMFMJIHKG-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.31
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline (PubChem CID 106922180) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
PubChem CID106922180
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
SMILESCc1nc(SCc2ccc(N)c(F)c2)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)17-6-9-3-4-11(14)10(13)5-9/h3-5H,6,14H2,1-2H3
InChIKeyURNFKTMFMJIHKG-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.31
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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 6472287
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 15944374
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
N-[4-(acetylamino)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423857
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-naphthyl)acetamide
CID 9456762
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9422887
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 9423321
N-(2,4-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423759
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9458380
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 39922339
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 47477166

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline (CID 106922180) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline is Cc1nc(SCc2ccc(N)c(F)c2)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline?
The InChIKey is URNFKTMFMJIHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)17-6-9-3-4-11(14)10(13)5-9/h3-5H,6,14H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline is sourced from PubChem (CID 106922180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).