[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride

C12H16Cl2FNO2 — CID 66976642

IUPAC[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
SMILESCl.OCC1CNCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2.ClH/c13-10-5-8(1-2-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H
InChIKeyRIKYXLKNXUHQTH-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.17
Rot. Bonds2

About [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride

[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride (PubChem CID 66976642) has the molecular formula C12H16Cl2FNO2 and a molecular weight of 296.17 g/mol. Its IUPAC name is [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
PubChem CID66976642
Molecular FormulaC12H16Cl2FNO2
Molecular Weight296.17 g/mol
Exact Mass295.05
IUPAC Name[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
SMILESCl.OCC1CNCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2.ClH/c13-10-5-8(1-2-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H
InChIKeyRIKYXLKNXUHQTH-UHFFFAOYSA-N
XLogP2.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The IUPAC name of [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride (CID 66976642) is [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride.
What is the SMILES notation for [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The canonical SMILES for [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride is Cl.OCC1CNCCOC1c1ccc(F)c(Cl)c1.
What is the InChIKey of [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The InChIKey is RIKYXLKNXUHQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2.ClH/c13-10-5-8(1-2-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H.
What are the key properties of [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride has a molecular weight of 296.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride is sourced from PubChem (CID 66976642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).