4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane

C11H17BrF2O — CID 130857151

IUPAC4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane
SMILESFC1(F)CCCC1CC1COCCC1Br
InChIInChI=1S/C11H17BrF2O/c12-10-3-5-15-7-8(10)6-9-2-1-4-11(9,13)14/h8-10H,1-7H2
InChIKeyZLXJNLNHKHLIEX-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.61
Rot. Bonds2

About 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane

4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane (PubChem CID 130857151) has the molecular formula C11H17BrF2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane
PubChem CID130857151
Molecular FormulaC11H17BrF2O
Molecular Weight283.16 g/mol
Exact Mass282.04
IUPAC Name4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane
SMILESFC1(F)CCCC1CC1COCCC1Br
InChIInChI=1S/C11H17BrF2O/c12-10-3-5-15-7-8(10)6-9-2-1-4-11(9,13)14/h8-10H,1-7H2
InChIKeyZLXJNLNHKHLIEX-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.61
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-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane?
The IUPAC name of 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane (CID 130857151) is 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane.
What is the SMILES notation for 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane?
The canonical SMILES for 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane is FC1(F)CCCC1CC1COCCC1Br.
What is the InChIKey of 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane?
The InChIKey is ZLXJNLNHKHLIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF2O/c12-10-3-5-15-7-8(10)6-9-2-1-4-11(9,13)14/h8-10H,1-7H2.
What are the key properties of 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane?
4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane has a molecular weight of 283.16 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane is sourced from PubChem (CID 130857151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).