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

C10H13BrF3N3OS — CID 114781006

IUPAC6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESCC1(C)CN(c2nnc(C(F)(F)F)s2)CC(CBr)O1
InChIInChI=1S/C10H13BrF3N3OS/c1-9(2)5-17(4-6(3-11)18-9)8-16-15-7(19-8)10(12,13)14/h6H,3-5H2,1-2H3
InChIKeyFTUKEIWYQZROPQ-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.94
Rot. Bonds2

About 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine

6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 114781006) has the molecular formula C10H13BrF3N3OS and a molecular weight of 360.20 g/mol. Its IUPAC name is 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID114781006
Molecular FormulaC10H13BrF3N3OS
Molecular Weight360.20 g/mol
Exact Mass358.99
IUPAC Name6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESCC1(C)CN(c2nnc(C(F)(F)F)s2)CC(CBr)O1
InChIInChI=1S/C10H13BrF3N3OS/c1-9(2)5-17(4-6(3-11)18-9)8-16-15-7(19-8)10(12,13)14/h6H,3-5H2,1-2H3
InChIKeyFTUKEIWYQZROPQ-UHFFFAOYSA-N
XLogP2.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.94
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

6-(bromomethyl)-2,2-dimethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306197
6-(bromomethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2-dimethylmorpholine
CID 114781000
6-(bromomethyl)-4-(4-ethyl-1,3-thiazol-2-yl)-2,2-dimethylmorpholine
CID 114780974
6-(bromomethyl)-4-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-dimethylmorpholine
CID 114787973
6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine
CID 114780970
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3,4-diol
CID 106673354
2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450318
2-(3-ethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133493215
6-(bromomethyl)-2,2-dimethyl-4-pyrazin-2-ylmorpholine
CID 114780992
N-methyl-1-[3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanamine
CID 114173327
2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450324
2-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidin-3-yl]acetic acid
CID 114449392

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine (CID 114781006) is 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine is CC1(C)CN(c2nnc(C(F)(F)F)s2)CC(CBr)O1.
What is the InChIKey of 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is FTUKEIWYQZROPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3OS/c1-9(2)5-17(4-6(3-11)18-9)8-16-15-7(19-8)10(12,13)14/h6H,3-5H2,1-2H3.
What are the key properties of 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 360.20 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 114781006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).