4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine

C7H11BrF3NS — CID 64757531

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine
SMILESFC(F)(F)C(Br)CN1CCSCC1
InChIInChI=1S/C7H11BrF3NS/c8-6(7(9,10)11)5-12-1-3-13-4-2-12/h6H,1-5H2
InChIKeyBZRGGSXWWREIAL-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.36
Rot. Bonds2

About 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine

4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine (PubChem CID 64757531) has the molecular formula C7H11BrF3NS and a molecular weight of 278.14 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine
PubChem CID64757531
Molecular FormulaC7H11BrF3NS
Molecular Weight278.14 g/mol
Exact Mass276.97
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine
SMILESFC(F)(F)C(Br)CN1CCSCC1
InChIInChI=1S/C7H11BrF3NS/c8-6(7(9,10)11)5-12-1-3-13-4-2-12/h6H,1-5H2
InChIKeyBZRGGSXWWREIAL-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 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine (CID 64757531) is 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine is FC(F)(F)C(Br)CN1CCSCC1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine?
The InChIKey is BZRGGSXWWREIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3NS/c8-6(7(9,10)11)5-12-1-3-13-4-2-12/h6H,1-5H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine?
4-(2-bromo-3,3,3-trifluoropropyl)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 4-(2-bromo-3,3,3-trifluoropropyl)thiomorpholine is sourced from PubChem (CID 64757531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).