2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine

C8H9BrF3N3OS — CID 114450337

IUPAC2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESFC(F)(F)c1nnc(N2CCOC(CBr)C2)s1
InChIInChI=1S/C8H9BrF3N3OS/c9-3-5-4-15(1-2-16-5)7-14-13-6(17-7)8(10,11)12/h5H,1-4H2
InChIKeyVUYOVBDHJDULIY-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.16
Rot. Bonds2

About 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine

2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 114450337) has the molecular formula C8H9BrF3N3OS and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID114450337
Molecular FormulaC8H9BrF3N3OS
Molecular Weight332.15 g/mol
Exact Mass330.96
IUPAC Name2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESFC(F)(F)c1nnc(N2CCOC(CBr)C2)s1
InChIInChI=1S/C8H9BrF3N3OS/c9-3-5-4-15(1-2-16-5)7-14-13-6(17-7)8(10,11)12/h5H,1-4H2
InChIKeyVUYOVBDHJDULIY-UHFFFAOYSA-N
XLogP2.16
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
CID 1876244
2,6-Dimethyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine
CID 131703787
4-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 71916926
(2S)-4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 96542899
(2R)-4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 96542900
[6-Methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholin-2-yl]methanamine
CID 102938748
2-(Bromomethyl)-6-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
CID 113754939
4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbonitrile
CID 114448513
[4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholin-2-yl]methanamine
CID 114449509
4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide
CID 114449552
2-(Chloromethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
CID 114450338
2-(Bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
CID 114450339

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine (CID 114450337) is 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine is FC(F)(F)c1nnc(N2CCOC(CBr)C2)s1.
What is the InChIKey of 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is VUYOVBDHJDULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3OS/c9-3-5-4-15(1-2-16-5)7-14-13-6(17-7)8(10,11)12/h5H,1-4H2.
What are the key properties of 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 332.15 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 114450337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).