5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine

C16H11F3N2OS — CID 153380980

IUPAC5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine
SMILESFC(F)(F)c1ccc(SNc2cc(-c3ccccc3)on2)cc1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)12-6-8-13(9-7-12)23-21-15-10-14(22-20-15)11-4-2-1-3-5-11/h1-10H,(H,20,21)
InChIKeyJPJGUBVQYXGPQS-UHFFFAOYSA-N
MW336.34 g/mol
LogP5.48
Rot. Bonds4

About 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine

5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine (PubChem CID 153380980) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine
PubChem CID153380980
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine
SMILESFC(F)(F)c1ccc(SNc2cc(-c3ccccc3)on2)cc1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)12-6-8-13(9-7-12)23-21-15-10-14(22-20-15)11-4-2-1-3-5-11/h1-10H,(H,20,21)
InChIKeyJPJGUBVQYXGPQS-UHFFFAOYSA-N
XLogP5.48
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine?
The IUPAC name of 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine (CID 153380980) is 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine.
What is the SMILES notation for 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine?
The canonical SMILES for 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine is FC(F)(F)c1ccc(SNc2cc(-c3ccccc3)on2)cc1.
What is the InChIKey of 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine?
The InChIKey is JPJGUBVQYXGPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)12-6-8-13(9-7-12)23-21-15-10-14(22-20-15)11-4-2-1-3-5-11/h1-10H,(H,20,21).
What are the key properties of 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine?
5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine has a molecular weight of 336.34 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-1,2-oxazol-3-amine is sourced from PubChem (CID 153380980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).