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

C10H7F4N3OS — CID 102747332

IUPAC5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C10H7F4N3OS/c11-7-2-1-5(3-6(7)10(12,13)14)18-4-8-16-17-9(15)19-8/h1-3H,4H2,(H2,15,17)
InChIKeyAPGRDYJDSQVOEU-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.86
Rot. Bonds3

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

5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 102747332) has the molecular formula C10H7F4N3OS and a molecular weight of 293.25 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID102747332
Molecular FormulaC10H7F4N3OS
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C10H7F4N3OS/c11-7-2-1-5(3-6(7)10(12,13)14)18-4-8-16-17-9(15)19-8/h1-3H,4H2,(H2,15,17)
InChIKeyAPGRDYJDSQVOEU-UHFFFAOYSA-N
XLogP2.86
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
CID 80608673
3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
CID 102746979
5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole
CID 99830918
5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80601681
1-[4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 102747439
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 699090
4-[4-fluoro-3-(trifluoromethyl)phenoxy]butanimidamide
CID 102747213
3,6-dichloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridazine
CID 102747092
6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 102746921
(E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol
CID 102747791

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine (CID 102747332) is 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2ccc(F)c(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is APGRDYJDSQVOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3OS/c11-7-2-1-5(3-6(7)10(12,13)14)18-4-8-16-17-9(15)19-8/h1-3H,4H2,(H2,15,17).
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 293.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 102747332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).