4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine

C9H15BrF3NS — CID 64759172

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine
SMILESCC1CN(CC(Br)C(F)(F)F)CC(C)S1
InChIInChI=1S/C9H15BrF3NS/c1-6-3-14(4-7(2)15-6)5-8(10)9(11,12)13/h6-8H,3-5H2,1-2H3
InChIKeyKXMVVMIBNKYDFT-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.14
Rot. Bonds2

About 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine

4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine (PubChem CID 64759172) has the molecular formula C9H15BrF3NS and a molecular weight of 306.19 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine
PubChem CID64759172
Molecular FormulaC9H15BrF3NS
Molecular Weight306.19 g/mol
Exact Mass305.01
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine
SMILESCC1CN(CC(Br)C(F)(F)F)CC(C)S1
InChIInChI=1S/C9H15BrF3NS/c1-6-3-14(4-7(2)15-6)5-8(10)9(11,12)13/h6-8H,3-5H2,1-2H3
InChIKeyKXMVVMIBNKYDFT-UHFFFAOYSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.14
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)-2,6-dimethylthiomorpholine?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine (CID 64759172) is 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine is CC1CN(CC(Br)C(F)(F)F)CC(C)S1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine?
The InChIKey is KXMVVMIBNKYDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NS/c1-6-3-14(4-7(2)15-6)5-8(10)9(11,12)13/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine?
4-(2-bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine has a molecular weight of 306.19 g/mol, XLogP of 3.14, 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)-2,6-dimethylthiomorpholine is sourced from PubChem (CID 64759172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).