4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane

C9H14BrF3O — CID 121208217

IUPAC4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane
SMILESFC(F)(F)CC(CBr)C1CCOCC1
InChIInChI=1S/C9H14BrF3O/c10-6-8(5-9(11,12)13)7-1-3-14-4-2-7/h7-8H,1-6H2
InChIKeyHSTGSGOFQZBBPE-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.38
Rot. Bonds3

About 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane

4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane (PubChem CID 121208217) has the molecular formula C9H14BrF3O and a molecular weight of 275.11 g/mol. Its IUPAC name is 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane.

Molecular Properties

Compound Name4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane
PubChem CID121208217
Molecular FormulaC9H14BrF3O
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane
SMILESFC(F)(F)CC(CBr)C1CCOCC1
InChIInChI=1S/C9H14BrF3O/c10-6-8(5-9(11,12)13)7-1-3-14-4-2-7/h7-8H,1-6H2
InChIKeyHSTGSGOFQZBBPE-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane?
The IUPAC name of 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane (CID 121208217) is 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane.
What is the SMILES notation for 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane?
The canonical SMILES for 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane is FC(F)(F)CC(CBr)C1CCOCC1.
What is the InChIKey of 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane?
The InChIKey is HSTGSGOFQZBBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O/c10-6-8(5-9(11,12)13)7-1-3-14-4-2-7/h7-8H,1-6H2.
What are the key properties of 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane?
4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane has a molecular weight of 275.11 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-4,4,4-trifluorobutan-2-yl)oxane is sourced from PubChem (CID 121208217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).