3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine

C7H11BrF3NS — CID 127008841

IUPAC3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine
SMILESFC(F)(F)CN1CCSCC1CBr
InChIInChI=1S/C7H11BrF3NS/c8-3-6-4-13-2-1-12(6)5-7(9,10)11/h6H,1-5H2
InChIKeyNVWMDINGJFHSRA-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.36
Rot. Bonds2

About 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine

3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine (PubChem CID 127008841) has the molecular formula C7H11BrF3NS and a molecular weight of 278.14 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine
PubChem CID127008841
Molecular FormulaC7H11BrF3NS
Molecular Weight278.14 g/mol
Exact Mass276.97
IUPAC Name3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine
SMILESFC(F)(F)CN1CCSCC1CBr
InChIInChI=1S/C7H11BrF3NS/c8-3-6-4-13-2-1-12(6)5-7(9,10)11/h6H,1-5H2
InChIKeyNVWMDINGJFHSRA-UHFFFAOYSA-N
XLogP2.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine?
The IUPAC name of 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine (CID 127008841) is 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine.
What is the SMILES notation for 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine?
The canonical SMILES for 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine is FC(F)(F)CN1CCSCC1CBr.
What is the InChIKey of 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine?
The InChIKey is NVWMDINGJFHSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3NS/c8-3-6-4-13-2-1-12(6)5-7(9,10)11/h6H,1-5H2.
What are the key properties of 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine?
3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine has a molecular weight of 278.14 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2,2,2-trifluoroethyl)thiomorpholine is sourced from PubChem (CID 127008841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).