2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

C12H12F3N3S — CID 23462241

IUPAC2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCc1cccc(C)c1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H12F3N3S/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3
InChIKeyQVXVQUKCVIZQCW-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.79
Rot. Bonds3

About 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (PubChem CID 23462241) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
PubChem CID23462241
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCc1cccc(C)c1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H12F3N3S/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3
InChIKeyQVXVQUKCVIZQCW-UHFFFAOYSA-N
XLogP3.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The IUPAC name of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (CID 23462241) is 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is Cc1cccc(C)c1NCc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The InChIKey is QVXVQUKCVIZQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3.
What are the key properties of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline has a molecular weight of 287.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 23462241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).