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

C9H11ClF3N3OS — CID 107306148

IUPAC2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
SMILESCC1COC(CCl)CN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11ClF3N3OS/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
InChIKeyQHEIVRGRGJJEHO-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.39
Rot. Bonds2

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

2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine (PubChem CID 107306148) has the molecular formula C9H11ClF3N3OS and a molecular weight of 301.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
PubChem CID107306148
Molecular FormulaC9H11ClF3N3OS
Molecular Weight301.72 g/mol
Exact Mass301.03
IUPAC Name2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
SMILESCC1COC(CCl)CN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11ClF3N3OS/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
InChIKeyQHEIVRGRGJJEHO-UHFFFAOYSA-N
XLogP2.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.39
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
(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 98793335
2-(Chloromethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306146
2-(Bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306147
5-[4-(2-Chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306154
3-(Chloromethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306187
2-(Chloromethyl)-6-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306215
6-(Chloromethyl)-2,2-dimethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 113944149
[5-Methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholin-2-yl]methanamine
CID 113944159
N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 114268432
N-[2-(2-chloroethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 114276331
3-(2,2-Difluoroethyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 167752893

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The IUPAC name of 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine (CID 107306148) is 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The canonical SMILES for 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine is CC1COC(CCl)CN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The InChIKey is QHEIVRGRGJJEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3OS/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-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine?
2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine has a molecular weight of 301.72 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine is sourced from PubChem (CID 107306148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).