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

C8H13BrF3NO — CID 64757526

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine
SMILESCC1CN(CC(Br)C(F)(F)F)CCO1
InChIInChI=1S/C8H13BrF3NO/c1-6-4-13(2-3-14-6)5-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyJCOREWBKZHLQCR-UHFFFAOYSA-N
MW276.10 g/mol
LogP2.03
Rot. Bonds2

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

4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine (PubChem CID 64757526) has the molecular formula C8H13BrF3NO and a molecular weight of 276.10 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine
PubChem CID64757526
Molecular FormulaC8H13BrF3NO
Molecular Weight276.10 g/mol
Exact Mass275.01
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine
SMILESCC1CN(CC(Br)C(F)(F)F)CCO1
InChIInChI=1S/C8H13BrF3NO/c1-6-4-13(2-3-14-6)5-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyJCOREWBKZHLQCR-UHFFFAOYSA-N
XLogP2.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.03
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-methylmorpholine?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine (CID 64757526) is 4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine is CC1CN(CC(Br)C(F)(F)F)CCO1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine?
The InChIKey is JCOREWBKZHLQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NO/c1-6-4-13(2-3-14-6)5-7(9)8(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine?
4-(2-bromo-3,3,3-trifluoropropyl)-2-methylmorpholine has a molecular weight of 276.10 g/mol, XLogP of 2.03, 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-methylmorpholine is sourced from PubChem (CID 64757526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).