[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane

C16H21BrF2O — CID 65020983

IUPAC[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane
SMILESCOc1cc(F)c(C(Br)C2CCCCCCC2)c(F)c1
InChIInChI=1S/C16H21BrF2O/c1-20-12-9-13(18)15(14(19)10-12)16(17)11-7-5-3-2-4-6-8-11/h9-11,16H,2-8H2,1H3
InChIKeyZKSIFYBHHYSFBB-UHFFFAOYSA-N
MW347.24 g/mol
LogP5.77
Rot. Bonds3

About [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane

[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane (PubChem CID 65020983) has the molecular formula C16H21BrF2O and a molecular weight of 347.24 g/mol. Its IUPAC name is [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane.

Molecular Properties

Compound Name[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane
PubChem CID65020983
Molecular FormulaC16H21BrF2O
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane
SMILESCOc1cc(F)c(C(Br)C2CCCCCCC2)c(F)c1
InChIInChI=1S/C16H21BrF2O/c1-20-12-9-13(18)15(14(19)10-12)16(17)11-7-5-3-2-4-6-8-11/h9-11,16H,2-8H2,1H3
InChIKeyZKSIFYBHHYSFBB-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.24
LogP ≤ 55.77
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 [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane?
The IUPAC name of [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane (CID 65020983) is [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane.
What is the SMILES notation for [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane?
The canonical SMILES for [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane is COc1cc(F)c(C(Br)C2CCCCCCC2)c(F)c1.
What is the InChIKey of [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane?
The InChIKey is ZKSIFYBHHYSFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2O/c1-20-12-9-13(18)15(14(19)10-12)16(17)11-7-5-3-2-4-6-8-11/h9-11,16H,2-8H2,1H3.
What are the key properties of [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane?
[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane has a molecular weight of 347.24 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane is sourced from PubChem (CID 65020983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).