4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline

C12H14FN3OS — CID 65273729

IUPAC4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline
SMILESCC(C)(C)c1nsc(Oc2ccc(N)cc2F)n1
InChIInChI=1S/C12H14FN3OS/c1-12(2,3)10-15-11(18-16-10)17-9-5-4-7(14)6-8(9)13/h4-6H,14H2,1-3H3
InChIKeyGBGWNKBKDNGNIP-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.35
Rot. Bonds2

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

4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline (PubChem CID 65273729) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline
PubChem CID65273729
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline
SMILESCC(C)(C)c1nsc(Oc2ccc(N)cc2F)n1
InChIInChI=1S/C12H14FN3OS/c1-12(2,3)10-15-11(18-16-10)17-9-5-4-7(14)6-8(9)13/h4-6H,14H2,1-3H3
InChIKeyGBGWNKBKDNGNIP-UHFFFAOYSA-N
XLogP3.35
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.35
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 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline?
The IUPAC name of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline (CID 65273729) is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline.
What is the SMILES notation for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline?
The canonical SMILES for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline is CC(C)(C)c1nsc(Oc2ccc(N)cc2F)n1.
What is the InChIKey of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline?
The InChIKey is GBGWNKBKDNGNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-12(2,3)10-15-11(18-16-10)17-9-5-4-7(14)6-8(9)13/h4-6H,14H2,1-3H3.
What are the key properties of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline?
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline has a molecular weight of 267.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-fluoroaniline is sourced from PubChem (CID 65273729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).