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

C13H14F3N3OS — CID 114449809

IUPAC2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESCc1cc(Oc2nnc(C(F)(F)F)s2)c(C(C)C)cc1N
InChIInChI=1S/C13H14F3N3OS/c1-6(2)8-5-9(17)7(3)4-10(8)20-12-19-18-11(21-12)13(14,15)16/h4-6H,17H2,1-3H3
InChIKeyQIUXGOZIPIJQQS-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.36
Rot. Bonds3

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

2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (PubChem CID 114449809) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.

Molecular Properties

Compound Name2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
PubChem CID114449809
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESCc1cc(Oc2nnc(C(F)(F)F)s2)c(C(C)C)cc1N
InChIInChI=1S/C13H14F3N3OS/c1-6(2)8-5-9(17)7(3)4-10(8)20-12-19-18-11(21-12)13(14,15)16/h4-6H,17H2,1-3H3
InChIKeyQIUXGOZIPIJQQS-UHFFFAOYSA-N
XLogP4.36
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.36
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-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449793
2-methyl-4-[(3-methyl-4-pyridinyl)oxy]-5-propan-2-ylaniline
CID 65216967
4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline
CID 65216740
4-(methoxymethoxy)-2-methyl-5-propan-2-ylaniline
CID 65365399
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450096
2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole
CID 64623449
2-methyl-4-(2-methylpyrimidin-4-yl)oxy-5-propan-2-ylaniline
CID 65216802
3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450098
4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
CID 105369793

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The IUPAC name of 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (CID 114449809) is 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.
What is the SMILES notation for 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The canonical SMILES for 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is Cc1cc(Oc2nnc(C(F)(F)F)s2)c(C(C)C)cc1N.
What is the InChIKey of 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The InChIKey is QIUXGOZIPIJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-6(2)8-5-9(17)7(3)4-10(8)20-12-19-18-11(21-12)13(14,15)16/h4-6H,17H2,1-3H3.
What are the key properties of 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline has a molecular weight of 317.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is sourced from PubChem (CID 114449809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).