3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline

C9H5F4N3OS — CID 114449793

IUPAC3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESNc1ccc(Oc2nnc(C(F)(F)F)s2)c(F)c1
InChIInChI=1S/C9H5F4N3OS/c10-5-3-4(14)1-2-6(5)17-8-16-15-7(18-8)9(11,12)13/h1-3H,14H2
InChIKeyJYXVJKQLBBGRIE-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.07
Rot. Bonds2

About 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline

3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (PubChem CID 114449793) has the molecular formula C9H5F4N3OS and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
PubChem CID114449793
Molecular FormulaC9H5F4N3OS
Molecular Weight279.22 g/mol
Exact Mass279.01
IUPAC Name3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESNc1ccc(Oc2nnc(C(F)(F)F)s2)c(F)c1
InChIInChI=1S/C9H5F4N3OS/c10-5-3-4(14)1-2-6(5)17-8-16-15-7(18-8)9(11,12)13/h1-3H,14H2
InChIKeyJYXVJKQLBBGRIE-UHFFFAOYSA-N
XLogP3.07
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449795
4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449804
5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449787
3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450098
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
4-(1,3-benzothiazol-2-yloxy)-3-fluoroaniline
CID 43259362
2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449809
2-(4-amino-2-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 66487930
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
2-bromo-5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazole
CID 64623026
[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine
CID 114450122
2-(3-iodophenoxy)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114449595

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The IUPAC name of 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (CID 114449793) is 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The canonical SMILES for 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is Nc1ccc(Oc2nnc(C(F)(F)F)s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The InChIKey is JYXVJKQLBBGRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N3OS/c10-5-3-4(14)1-2-6(5)17-8-16-15-7(18-8)9(11,12)13/h1-3H,14H2.
What are the key properties of 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline has a molecular weight of 279.22 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is sourced from PubChem (CID 114449793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).