4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline

C12H11F3N2OS — CID 106921696

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
SMILESCc1nc(Sc2ccc(N)cc2C(F)(F)F)oc1C
InChIInChI=1S/C12H11F3N2OS/c1-6-7(2)18-11(17-6)19-10-4-3-8(16)5-9(10)12(13,14)15/h3-5H,16H2,1-2H3
InChIKeyDDXZIHOXSKDLCY-UHFFFAOYSA-N
MW288.29 g/mol
LogP4.04
Rot. Bonds2

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline (PubChem CID 106921696) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
PubChem CID106921696
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
SMILESCc1nc(Sc2ccc(N)cc2C(F)(F)F)oc1C
InChIInChI=1S/C12H11F3N2OS/c1-6-7(2)18-11(17-6)19-10-4-3-8(16)5-9(10)12(13,14)15/h3-5H,16H2,1-2H3
InChIKeyDDXZIHOXSKDLCY-UHFFFAOYSA-N
XLogP4.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.04
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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]methanamine
CID 106926807
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 106928592
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methylisoquinolin-8-amine
CID 106921633
4-(4-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 60926562
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107
1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923285
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylaniline
CID 106921700
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoroaniline
CID 106921680
(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923297
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106922673
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylaniline
CID 106921620
4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 61298177

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline (CID 106921696) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline is Cc1nc(Sc2ccc(N)cc2C(F)(F)F)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
The InChIKey is DDXZIHOXSKDLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-6-7(2)18-11(17-6)19-10-4-3-8(16)5-9(10)12(13,14)15/h3-5H,16H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline has a molecular weight of 288.29 g/mol, XLogP of 4.04, 2 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)sulfanyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106921696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).