2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

C13H14F3N3OS — CID 43251133

IUPAC2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCC(C)c1noc(CSc2ccc(C(F)(F)F)cc2N)n1
InChIInChI=1S/C13H14F3N3OS/c1-7(2)12-18-11(20-19-12)6-21-10-4-3-8(5-9(10)17)13(14,15)16/h3-5,7H,6,17H2,1-2H3
InChIKeyQIDRVMUTNJUZJC-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.09
Rot. Bonds4

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

2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 43251133) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID43251133
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCC(C)c1noc(CSc2ccc(C(F)(F)F)cc2N)n1
InChIInChI=1S/C13H14F3N3OS/c1-7(2)12-18-11(20-19-12)6-21-10-4-3-8(5-9(10)17)13(14,15)16/h3-5,7H,6,17H2,1-2H3
InChIKeyQIDRVMUTNJUZJC-UHFFFAOYSA-N
XLogP4.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 43251133) is 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is CC(C)c1noc(CSc2ccc(C(F)(F)F)cc2N)n1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is QIDRVMUTNJUZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7(2)12-18-11(20-19-12)6-21-10-4-3-8(5-9(10)17)13(14,15)16/h3-5,7H,6,17H2,1-2H3.
What are the key properties of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 317.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).