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

C9H5ClF3N3OS — CID 114449804

IUPAC4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESNc1ccc(Cl)cc1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H5ClF3N3OS/c10-4-1-2-5(14)6(3-4)17-8-16-15-7(18-8)9(11,12)13/h1-3H,14H2
InChIKeyXJCZHSGTVGJBFD-UHFFFAOYSA-N
MW295.67 g/mol
LogP3.58
Rot. Bonds2

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

4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (PubChem CID 114449804) has the molecular formula C9H5ClF3N3OS and a molecular weight of 295.67 g/mol. Its IUPAC name is 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.

Molecular Properties

Compound Name4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
PubChem CID114449804
Molecular FormulaC9H5ClF3N3OS
Molecular Weight295.67 g/mol
Exact Mass294.98
IUPAC Name4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESNc1ccc(Cl)cc1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H5ClF3N3OS/c10-4-1-2-5(14)6(3-4)17-8-16-15-7(18-8)9(11,12)13/h1-3H,14H2
InChIKeyXJCZHSGTVGJBFD-UHFFFAOYSA-N
XLogP3.58
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.67
LogP ≤ 53.58
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

3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449793
4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449795
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
2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449809
4-chloro-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 62304327
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
CID 115511836
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450096
[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
4-chloro-2-[(5-chloro-2-pyridinyl)oxy]aniline
CID 62306379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The IUPAC name of 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (CID 114449804) is 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.
What is the SMILES notation for 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The canonical SMILES for 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is Nc1ccc(Cl)cc1Oc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The InChIKey is XJCZHSGTVGJBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3OS/c10-4-1-2-5(14)6(3-4)17-8-16-15-7(18-8)9(11,12)13/h1-3H,14H2.
What are the key properties of 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline has a molecular weight of 295.67 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is sourced from PubChem (CID 114449804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).