1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane

C13H18F2N2O — CID 82088956

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane
SMILESFc1ccc(OCCN2CCCNCC2)c(F)c1
InChIInChI=1S/C13H18F2N2O/c14-11-2-3-13(12(15)10-11)18-9-8-17-6-1-4-16-5-7-17/h2-3,10,16H,1,4-9H2
InChIKeyHGPZGQDZJKLDGK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.64
Rot. Bonds4

About 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane

1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane (PubChem CID 82088956) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane
PubChem CID82088956
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane
SMILESFc1ccc(OCCN2CCCNCC2)c(F)c1
InChIInChI=1S/C13H18F2N2O/c14-11-2-3-13(12(15)10-11)18-9-8-17-6-1-4-16-5-7-17/h2-3,10,16H,1,4-9H2
InChIKeyHGPZGQDZJKLDGK-UHFFFAOYSA-N
XLogP1.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-fluoro-2-[(4-fluorophenyl)methyl]phenoxy]ethyl]piperazine
CID 139743344
1-[2-(2,4-difluorophenoxy)ethyl]piperidin-4-one
CID 39357245
1-[2-(4-fluoro-2-nitrophenoxy)ethyl]piperazine
CID 62368022
1-[2-(2,4-difluorophenoxy)ethyl]piperidin-4-ol
CID 39358873
1-[2-(2,3-difluorophenoxy)ethyl]piperazine
CID 63037635
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine
CID 71070367
1-[2-(4,5-difluoro-2-methylphenoxy)ethyl]piperazine
CID 114276739
1-[2-(4-bromo-2-chloro-5-fluorophenoxy)ethyl]piperazine
CID 114270917
2-(2,4-difluorophenoxy)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119391828
1-[3-(5-fluoro-2-propoxyphenyl)propyl]piperazine
CID 83944159
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane (CID 82088956) is 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane is Fc1ccc(OCCN2CCCNCC2)c(F)c1.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane?
The InChIKey is HGPZGQDZJKLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c14-11-2-3-13(12(15)10-11)18-9-8-17-6-1-4-16-5-7-17/h2-3,10,16H,1,4-9H2.
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane?
1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane has a molecular weight of 256.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 82088956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).