1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane

C9H18F2N2 — CID 172843294

IUPAC1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane
SMILESCCC1CCNCCN1CC(F)F
InChIInChI=1S/C9H18F2N2/c1-2-8-3-4-12-5-6-13(8)7-9(10)11/h8-9,12H,2-7H2,1H3
InChIKeyXBWFPNWJAQYJTM-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.33
Rot. Bonds3

About 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane

1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane (PubChem CID 172843294) has the molecular formula C9H18F2N2 and a molecular weight of 192.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane
PubChem CID172843294
Molecular FormulaC9H18F2N2
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane
SMILESCCC1CCNCCN1CC(F)F
InChIInChI=1S/C9H18F2N2/c1-2-8-3-4-12-5-6-13(8)7-9(10)11/h8-9,12H,2-7H2,1H3
InChIKeyXBWFPNWJAQYJTM-UHFFFAOYSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,2-difluoroethyl)-7-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-(2,2-difluoroethyl)-2-ethylpiperazine
CID 63600944
1-(2,2-difluoroethyl)-2-ethylazetidine;methanethiol
CID 163270154
2-ethyl-1-(2-fluoropropyl)pyrrolidine
CID 177053751
(2S)-1-[(2S)-2-ethylpiperazin-1-yl]propan-2-ol
CID 98219220
2-ethyl-1-(2-methylbutyl)piperazine
CID 63601291
1-(2,2-difluoroethyl)piperazine
CID 19622797
1-(2-ethylbutyl)-7-methyl-1,4-diazepane
CID 82923996
4-[2-(2-ethylpyrrolidin-1-yl)ethoxy]piperidine
CID 63904346
(2R)-1-(2,2-difluoroethyl)-2-(methoxymethyl)pyrrolidine;propane
CID 145338634
(2R)-1-(2,2-difluoroethyl)-2-(2-methylpropyl)pyrrolidine
CID 58279608
4-[2-(2-ethylpyrrolidin-1-yl)ethyl]piperidine;hydrochloride
CID 120663507
1-[2-(azetidin-3-yl)propyl]-2-ethylpyrrolidine
CID 116679486

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane (CID 172843294) is 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane is CCC1CCNCCN1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
The InChIKey is XBWFPNWJAQYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2/c1-2-8-3-4-12-5-6-13(8)7-9(10)11/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane has a molecular weight of 192.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane is sourced from PubChem (CID 172843294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).