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

C12H11F3N2OS — CID 106922084

IUPAC4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESCc1coc(SCc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C12H11F3N2OS/c1-7-5-18-11(17-7)19-6-8-2-3-9(16)4-10(8)12(13,14)15/h2-5H,6,16H2,1H3
InChIKeyGVYDMPYWAQDUBZ-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.88
Rot. Bonds3

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

4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline (PubChem CID 106922084) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
PubChem CID106922084
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESCc1coc(SCc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C12H11F3N2OS/c1-7-5-18-11(17-7)19-6-8-2-3-9(16)4-10(8)12(13,14)15/h2-5H,6,16H2,1H3
InChIKeyGVYDMPYWAQDUBZ-UHFFFAOYSA-N
XLogP3.88
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.88
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-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106921284
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 106921458
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921545
5-Fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921571
2-(3-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106921967
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921977
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921978
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921979
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921988
1-(2-Fluorophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106922016

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline (CID 106922084) is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline is Cc1coc(SCc2ccc(N)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The InChIKey is GVYDMPYWAQDUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-7-5-18-11(17-7)19-6-8-2-3-9(16)4-10(8)12(13,14)15/h2-5H,6,16H2,1H3.
What are the key properties of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline has a molecular weight of 288.29 g/mol, XLogP of 3.88, 3 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)sulfanylmethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106922084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).