4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline

C11H9F3N2OS — CID 106921545

IUPAC4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
SMILESCc1coc(Sc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C11H9F3N2OS/c1-6-5-17-10(16-6)18-9-3-2-7(15)4-8(9)11(12,13)14/h2-5H,15H2,1H3
InChIKeyBDMWGFYXEFVVRW-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.74
Rot. Bonds2

About 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline

4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline (PubChem CID 106921545) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
PubChem CID106921545
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
SMILESCc1coc(Sc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C11H9F3N2OS/c1-6-5-17-10(16-6)18-9-3-2-7(15)4-8(9)11(12,13)14/h2-5H,15H2,1H3
InChIKeyBDMWGFYXEFVVRW-UHFFFAOYSA-N
XLogP3.74
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.74
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

4-(1,3-Oxazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
CID 106921387
3-(Difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921389
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 106921458
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921465
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921482
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921530
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921533
5-Fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921571
3,4-Difluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921578
2-Fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921600
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921602

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline (CID 106921545) is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline is Cc1coc(Sc2ccc(N)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
The InChIKey is BDMWGFYXEFVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c1-6-5-17-10(16-6)18-9-3-2-7(15)4-8(9)11(12,13)14/h2-5H,15H2,1H3.
What are the key properties of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline has a molecular weight of 274.27 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106921545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).