1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane

C13H19FN2O — CID 80693994

IUPAC1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
SMILESFCCOc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C13H19FN2O/c14-6-11-17-13-4-2-12(3-5-13)16-9-1-7-15-8-10-16/h2-5,15H,1,6-11H2
InChIKeyUSUXCIAXENWMMC-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane

1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane (PubChem CID 80693994) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
PubChem CID80693994
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
SMILESFCCOc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C13H19FN2O/c14-6-11-17-13-4-2-12(3-5-13)16-9-1-7-15-8-10-16/h2-5,15H,1,6-11H2
InChIKeyUSUXCIAXENWMMC-UHFFFAOYSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
CID 64565536
2-(4-piperazin-1-ylphenoxy)ethanol
CID 21363864
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
1-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1,4-diazepane
CID 65166523
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
4-[2-(4-piperazin-1-ylphenoxy)ethyl]morpholine
CID 43510321
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
1-[4-(2-fluoropropoxy)phenyl]piperazine
CID 57025823
1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine
CID 63190697
2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine
CID 122182203
1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane
CID 63936915
1-(6-fluoro-3-pyridinyl)-1,4-diazepane
CID 45116239

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane (CID 80693994) is 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane is FCCOc1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane?
The InChIKey is USUXCIAXENWMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c14-6-11-17-13-4-2-12(3-5-13)16-9-1-7-15-8-10-16/h2-5,15H,1,6-11H2.
What are the key properties of 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane?
1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane has a molecular weight of 238.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 80693994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).