1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane

C13H17ClFNO — CID 91133116

IUPAC1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane
SMILESCOc1cc(N2CCCCCC2)c(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-17-13-9-12(11(15)8-10(13)14)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3
InChIKeyOKFLVFVMCZBMKN-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.87
Rot. Bonds2

About 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane

1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane (PubChem CID 91133116) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane
PubChem CID91133116
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane
SMILESCOc1cc(N2CCCCCC2)c(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-17-13-9-12(11(15)8-10(13)14)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3
InChIKeyOKFLVFVMCZBMKN-UHFFFAOYSA-N
XLogP3.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane?
The IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane (CID 91133116) is 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane is COc1cc(N2CCCCCC2)c(F)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane?
The InChIKey is OKFLVFVMCZBMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-17-13-9-12(11(15)8-10(13)14)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3.
What are the key properties of 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane?
1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane has a molecular weight of 257.74 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-methoxyphenyl)azepane is sourced from PubChem (CID 91133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).