[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol

C13H17ClFNO2 — CID 70749398

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H17ClFNO2/c14-12-2-1-3-13(15)11(12)7-16-4-5-18-9-10(6-16)8-17/h1-3,10,17H,4-9H2
InChIKeyOUPCLNTYWZASDR-UHFFFAOYSA-N
MW273.73 g/mol
LogP1.92
Rot. Bonds3

About [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol

[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol (PubChem CID 70749398) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol
PubChem CID70749398
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H17ClFNO2/c14-12-2-1-3-13(15)11(12)7-16-4-5-18-9-10(6-16)8-17/h1-3,10,17H,4-9H2
InChIKeyOUPCLNTYWZASDR-UHFFFAOYSA-N
XLogP1.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol (CID 70749398) is [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol is OCC1COCCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol?
The InChIKey is OUPCLNTYWZASDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c14-12-2-1-3-13(15)11(12)7-16-4-5-18-9-10(6-16)8-17/h1-3,10,17H,4-9H2.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol?
[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol has a molecular weight of 273.73 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 70749398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).