4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine

C14H17BrF3NS — CID 107085287

IUPAC4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(c2ccc(CBr)cc2C(F)(F)F)CCS1
InChIInChI=1S/C14H17BrF3NS/c1-13(2)9-19(5-6-20-13)12-4-3-10(8-15)7-11(12)14(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyPMEJDFHPOQVAFF-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.93
Rot. Bonds2

About 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine

4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine (PubChem CID 107085287) has the molecular formula C14H17BrF3NS and a molecular weight of 368.26 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine
PubChem CID107085287
Molecular FormulaC14H17BrF3NS
Molecular Weight368.26 g/mol
Exact Mass367.02
IUPAC Name4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(c2ccc(CBr)cc2C(F)(F)F)CCS1
InChIInChI=1S/C14H17BrF3NS/c1-13(2)9-19(5-6-20-13)12-4-3-10(8-15)7-11(12)14(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyPMEJDFHPOQVAFF-UHFFFAOYSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine?
The IUPAC name of 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine (CID 107085287) is 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine is CC1(C)CN(c2ccc(CBr)cc2C(F)(F)F)CCS1.
What is the InChIKey of 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine?
The InChIKey is PMEJDFHPOQVAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NS/c1-13(2)9-19(5-6-20-13)12-4-3-10(8-15)7-11(12)14(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine?
4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine has a molecular weight of 368.26 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine is sourced from PubChem (CID 107085287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).