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

C9H11BrF3N3OS — CID 114450339

IUPAC2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESCC1COC(CBr)CN1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11BrF3N3OS/c1-5-4-17-6(2-10)3-16(5)8-15-14-7(18-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyLHHOKXNSLVQASE-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.55
Rot. Bonds2

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

2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 114450339) has the molecular formula C9H11BrF3N3OS and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID114450339
Molecular FormulaC9H11BrF3N3OS
Molecular Weight346.17 g/mol
Exact Mass344.98
IUPAC Name2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESCC1COC(CBr)CN1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11BrF3N3OS/c1-5-4-17-6(2-10)3-16(5)8-15-14-7(18-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyLHHOKXNSLVQASE-UHFFFAOYSA-N
XLogP2.55
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine (CID 114450339) is 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine is CC1COC(CBr)CN1c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is LHHOKXNSLVQASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3OS/c1-5-4-17-6(2-10)3-16(5)8-15-14-7(18-8)9(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine?
2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 346.17 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-methyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 114450339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).