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

C13H13F3N2OS — CID 60972337

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1nc(CSc2ccc(C(F)(F)F)cc2N)oc1C
InChIInChI=1S/C13H13F3N2OS/c1-7-8(2)19-12(18-7)6-20-11-4-3-9(5-10(11)17)13(14,15)16/h3-5H,6,17H2,1-2H3
InChIKeyQCUADIUQMVZRBN-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.18
Rot. Bonds3

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 60972337) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID60972337
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1nc(CSc2ccc(C(F)(F)F)cc2N)oc1C
InChIInChI=1S/C13H13F3N2OS/c1-7-8(2)19-12(18-7)6-20-11-4-3-9(5-10(11)17)13(14,15)16/h3-5H,6,17H2,1-2H3
InChIKeyQCUADIUQMVZRBN-UHFFFAOYSA-N
XLogP4.18
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 60972337) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is Cc1nc(CSc2ccc(C(F)(F)F)cc2N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is QCUADIUQMVZRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-7-8(2)19-12(18-7)6-20-11-4-3-9(5-10(11)17)13(14,15)16/h3-5H,6,17H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 302.32 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 60972337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).