[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol

C12H15ClFNO2 — CID 67123902

IUPAC[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol
SMILESOCC1(c2ccc(Cl)c(F)c2)CCNCCO1
InChIInChI=1S/C12H15ClFNO2/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12/h1-2,7,15-16H,3-6,8H2
InChIKeyXGDAICZLBLEDET-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.68
Rot. Bonds2

About [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol

[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol (PubChem CID 67123902) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol.

Molecular Properties

Compound Name[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol
PubChem CID67123902
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol
SMILESOCC1(c2ccc(Cl)c(F)c2)CCNCCO1
InChIInChI=1S/C12H15ClFNO2/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12/h1-2,7,15-16H,3-6,8H2
InChIKeyXGDAICZLBLEDET-UHFFFAOYSA-N
XLogP1.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol?
The IUPAC name of [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol (CID 67123902) is [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol.
What is the SMILES notation for [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol?
The canonical SMILES for [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol is OCC1(c2ccc(Cl)c(F)c2)CCNCCO1.
What is the InChIKey of [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol?
The InChIKey is XGDAICZLBLEDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12/h1-2,7,15-16H,3-6,8H2.
What are the key properties of [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol?
[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol has a molecular weight of 259.71 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol is sourced from PubChem (CID 67123902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).