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

C10H8F3N3OS — CID 114449795

IUPAC4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESCc1ccc(N)cc1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H8F3N3OS/c1-5-2-3-6(14)4-7(5)17-9-16-15-8(18-9)10(11,12)13/h2-4H,14H2,1H3
InChIKeyLEZAMALPLXVLFZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.24
Rot. Bonds2

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

4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (PubChem CID 114449795) has the molecular formula C10H8F3N3OS and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.

Molecular Properties

Compound Name4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
PubChem CID114449795
Molecular FormulaC10H8F3N3OS
Molecular Weight275.26 g/mol
Exact Mass275.03
IUPAC Name4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
SMILESCc1ccc(N)cc1Oc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H8F3N3OS/c1-5-2-3-6(14)4-7(5)17-9-16-15-8(18-9)10(11,12)13/h2-4H,14H2,1H3
InChIKeyLEZAMALPLXVLFZ-UHFFFAOYSA-N
XLogP3.24
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.24
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-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The IUPAC name of 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline (CID 114449795) is 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline.
What is the SMILES notation for 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The canonical SMILES for 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is Cc1ccc(N)cc1Oc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
The InChIKey is LEZAMALPLXVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c1-5-2-3-6(14)4-7(5)17-9-16-15-8(18-9)10(11,12)13/h2-4H,14H2,1H3.
What are the key properties of 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline?
4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline has a molecular weight of 275.26 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline is sourced from PubChem (CID 114449795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).