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

C10H8F3N3O2S — CID 114449787

IUPAC5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESCOc1ccc(Oc2nnc(C(F)(F)F)s2)c(N)c1
InChIInChI=1S/C10H8F3N3O2S/c1-17-5-2-3-7(6(14)4-5)18-9-16-15-8(19-9)10(11,12)13/h2-4H,14H2,1H3
InChIKeyALKSZCURXUUFJB-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.94
Rot. Bonds3

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

5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (PubChem CID 114449787) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.

Molecular Properties

Compound Name5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
PubChem CID114449787
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESCOc1ccc(Oc2nnc(C(F)(F)F)s2)c(N)c1
InChIInChI=1S/C10H8F3N3O2S/c1-17-5-2-3-7(6(14)4-5)18-9-16-15-8(19-9)10(11,12)13/h2-4H,14H2,1H3
InChIKeyALKSZCURXUUFJB-UHFFFAOYSA-N
XLogP2.94
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449793
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449804
5-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)oxy]aniline
CID 43364015
2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-methoxyaniline
CID 65168671
[3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine
CID 103568268
2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449809
5-methoxy-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 16776346
5-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 16777766
[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine
CID 114450122
3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450098

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The IUPAC name of 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (CID 114449787) is 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.
What is the SMILES notation for 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The canonical SMILES for 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is COc1ccc(Oc2nnc(C(F)(F)F)s2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The InChIKey is ALKSZCURXUUFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c1-17-5-2-3-7(6(14)4-5)18-9-16-15-8(19-9)10(11,12)13/h2-4H,14H2,1H3.
What are the key properties of 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline has a molecular weight of 291.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is sourced from PubChem (CID 114449787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).