5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine

C10H7ClF3N3OS — CID 68762783

IUPAC5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C10H7ClF3N3OS/c11-6-3-5(10(12,13)14)1-2-7(6)18-4-8-16-17-9(15)19-8/h1-3H,4H2,(H2,15,17)
InChIKeyIHOCNIYZDBMZFT-UHFFFAOYSA-N
MW309.70 g/mol
LogP3.37
Rot. Bonds3

About 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine

5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 68762783) has the molecular formula C10H7ClF3N3OS and a molecular weight of 309.70 g/mol. Its IUPAC name is 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID68762783
Molecular FormulaC10H7ClF3N3OS
Molecular Weight309.70 g/mol
Exact Mass309.00
IUPAC Name5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C10H7ClF3N3OS/c11-6-3-5(10(12,13)14)1-2-7(6)18-4-8-16-17-9(15)19-8/h1-3H,4H2,(H2,15,17)
InChIKeyIHOCNIYZDBMZFT-UHFFFAOYSA-N
XLogP3.37
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine (CID 68762783) is 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2ccc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IHOCNIYZDBMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3OS/c11-6-3-5(10(12,13)14)1-2-7(6)18-4-8-16-17-9(15)19-8/h1-3H,4H2,(H2,15,17).
What are the key properties of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 309.70 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 68762783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).