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

C9H11BrF3N3OS — CID 107306147

IUPAC2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
SMILESCC1COC(CBr)CN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11BrF3N3OS/c1-5-4-17-6(2-10)3-16(5)8-14-7(15-18-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeySPMQCSYFNPDAHW-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.55
Rot. Bonds2

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

2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine (PubChem CID 107306147) has the molecular formula C9H11BrF3N3OS and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
PubChem CID107306147
Molecular FormulaC9H11BrF3N3OS
Molecular Weight346.17 g/mol
Exact Mass344.98
IUPAC Name2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
SMILESCC1COC(CBr)CN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11BrF3N3OS/c1-5-4-17-6(2-10)3-16(5)8-14-7(15-18-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeySPMQCSYFNPDAHW-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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Related Compounds

(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 98793337
(2R,6S)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 97009069
(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 98793335
1-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholin-2-yl]ethanamine
CID 107305476
2-(Bromomethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306144
2-(Chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306148
5-[4-(2-Bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306153
N-(2-bromoethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306162
3-(Bromomethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306186
6-(Bromomethyl)-2,2-dimethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306197
2-(Bromomethyl)-6-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 113944152
[5-Methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholin-2-yl]methanamine
CID 113944159

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The IUPAC name of 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine (CID 107306147) is 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine.
What is the SMILES notation for 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The canonical SMILES for 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine is CC1COC(CBr)CN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The InChIKey is SPMQCSYFNPDAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3OS/c1-5-4-17-6(2-10)3-16(5)8-14-7(15-18-8)9(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
2-(bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-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-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine is sourced from PubChem (CID 107306147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).