3-ethyl-1-(2-fluorophenyl)-1,4-diazepane

C13H19FN2 — CID 64942718

IUPAC3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
SMILESCCC1CN(c2ccccc2F)CCCN1
InChIInChI=1S/C13H19FN2/c1-2-11-10-16(9-5-8-15-11)13-7-4-3-6-12(13)14/h3-4,6-7,11,15H,2,5,8-10H2,1H3
InChIKeyBNJHCJUOBYRJHC-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.40
Rot. Bonds2

About 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane

3-ethyl-1-(2-fluorophenyl)-1,4-diazepane (PubChem CID 64942718) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
PubChem CID64942718
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
SMILESCCC1CN(c2ccccc2F)CCCN1
InChIInChI=1S/C13H19FN2/c1-2-11-10-16(9-5-8-15-11)13-7-4-3-6-12(13)14/h3-4,6-7,11,15H,2,5,8-10H2,1H3
InChIKeyBNJHCJUOBYRJHC-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(2-fluorophenyl)piperazine
CID 64924612
1-(2,6-difluorophenyl)-3-ethyl-1,4-diazepane
CID 64943922
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane
CID 64944694
3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane
CID 102908437
3-cyclopropyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64943298
1-(2,5-difluorophenyl)-3-ethylpiperazine
CID 64925171
(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
CID 58996610
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane
CID 115565132
1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
CID 114256615
1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890
1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine
CID 64925477

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane (CID 64942718) is 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane is CCC1CN(c2ccccc2F)CCCN1.
What is the InChIKey of 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane?
The InChIKey is BNJHCJUOBYRJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-2-11-10-16(9-5-8-15-11)13-7-4-3-6-12(13)14/h3-4,6-7,11,15H,2,5,8-10H2,1H3.
What are the key properties of 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane?
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane has a molecular weight of 222.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 64942718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).