2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline

C14H17FN2OS — CID 79148701

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
SMILESCC(C)(C)c1cnc(CSc2cc(F)ccc2N)o1
InChIInChI=1S/C14H17FN2OS/c1-14(2,3)12-7-17-13(18-12)8-19-11-6-9(15)4-5-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeyKDDSNVCIBHOXAJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.99
Rot. Bonds3

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline

2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79148701) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79148701
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
SMILESCC(C)(C)c1cnc(CSc2cc(F)ccc2N)o1
InChIInChI=1S/C14H17FN2OS/c1-14(2,3)12-7-17-13(18-12)8-19-11-6-9(15)4-5-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeyKDDSNVCIBHOXAJ-UHFFFAOYSA-N
XLogP3.99
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.99
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-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline (CID 79148701) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline is CC(C)(C)c1cnc(CSc2cc(F)ccc2N)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is KDDSNVCIBHOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-14(2,3)12-7-17-13(18-12)8-19-11-6-9(15)4-5-10(11)16/h4-7H,8,16H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 280.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79148701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).