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

C8H13BrF3NS — CID 64759358

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine
SMILESCC1CSCCN1CC(Br)C(F)(F)F
InChIInChI=1S/C8H13BrF3NS/c1-6-5-14-3-2-13(6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyVOBUWHDIRVUXME-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.75
Rot. Bonds2

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

4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine (PubChem CID 64759358) has the molecular formula C8H13BrF3NS and a molecular weight of 292.16 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine
PubChem CID64759358
Molecular FormulaC8H13BrF3NS
Molecular Weight292.16 g/mol
Exact Mass290.99
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine
SMILESCC1CSCCN1CC(Br)C(F)(F)F
InChIInChI=1S/C8H13BrF3NS/c1-6-5-14-3-2-13(6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyVOBUWHDIRVUXME-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Bromo-3,3,3-trifluoropropyl)thiomorpholine
CID 64757531
N-(2-bromo-3,3,3-trifluoropropyl)-N-methylthiolan-3-amine
CID 64758739
4-(2-Bromo-3,3,3-trifluoropropyl)-2,6-dimethylthiomorpholine
CID 64759172
4-(2-Bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885919
N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-1-methylsulfanylbutan-2-amine
CID 112663718
2-bromo-3,3,3-trifluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)propan-1-amine
CID 112663750
4-(2-Bromo-3,3,3-trifluoropropyl)-2-methylthiomorpholine
CID 116322265
4-(2-Bromo-3,3,3-trifluoropropyl)-2,3-dimethylthiomorpholine
CID 116397521
4-(2-Bromo-3,3,3-trifluoropropyl)-2-ethylthiomorpholine
CID 116402021
4-(2-Bromo-3,3,3-trifluoropropyl)-2,2-dimethylthiomorpholine
CID 116406296
N-(2-bromo-3,3,3-trifluoropropyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 116419886
3-(Bromomethyl)-4-(2,2-difluoroethyl)thiomorpholine
CID 127008837

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine (CID 64759358) is 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine is CC1CSCCN1CC(Br)C(F)(F)F.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine?
The InChIKey is VOBUWHDIRVUXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NS/c1-6-5-14-3-2-13(6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine?
4-(2-bromo-3,3,3-trifluoropropyl)-3-methylthiomorpholine has a molecular weight of 292.16 g/mol, XLogP of 2.75, 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)-3-methylthiomorpholine is sourced from PubChem (CID 64759358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).