4-(3,4-difluorophenoxy)azepane

C12H15F2NO — CID 63904830

IUPAC4-(3,4-difluorophenoxy)azepane
SMILESFc1ccc(OC2CCCNCC2)cc1F
InChIInChI=1S/C12H15F2NO/c13-11-4-3-10(8-12(11)14)16-9-2-1-6-15-7-5-9/h3-4,8-9,15H,1-2,5-7H2
InChIKeyUGOXPAVTPDRGRV-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.49
Rot. Bonds2

About 4-(3,4-difluorophenoxy)azepane

4-(3,4-difluorophenoxy)azepane (PubChem CID 63904830) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 4-(3,4-difluorophenoxy)azepane.

Molecular Properties

Compound Name4-(3,4-difluorophenoxy)azepane
PubChem CID63904830
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name4-(3,4-difluorophenoxy)azepane
SMILESFc1ccc(OC2CCCNCC2)cc1F
InChIInChI=1S/C12H15F2NO/c13-11-4-3-10(8-12(11)14)16-9-2-1-6-15-7-5-9/h3-4,8-9,15H,1-2,5-7H2
InChIKeyUGOXPAVTPDRGRV-UHFFFAOYSA-N
XLogP2.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenoxy)azepane?
The IUPAC name of 4-(3,4-difluorophenoxy)azepane (CID 63904830) is 4-(3,4-difluorophenoxy)azepane.
What is the SMILES notation for 4-(3,4-difluorophenoxy)azepane?
The canonical SMILES for 4-(3,4-difluorophenoxy)azepane is Fc1ccc(OC2CCCNCC2)cc1F.
What is the InChIKey of 4-(3,4-difluorophenoxy)azepane?
The InChIKey is UGOXPAVTPDRGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-11-4-3-10(8-12(11)14)16-9-2-1-6-15-7-5-9/h3-4,8-9,15H,1-2,5-7H2.
What are the key properties of 4-(3,4-difluorophenoxy)azepane?
4-(3,4-difluorophenoxy)azepane has a molecular weight of 227.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenoxy)azepane is sourced from PubChem (CID 63904830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).