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

C13H19FN2 — CID 3818846

IUPAC1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
SMILESCC(c1ccccc1F)N1CCCNCC1
InChIInChI=1S/C13H19FN2/c1-11(12-5-2-3-6-13(12)14)16-9-4-7-15-8-10-16/h2-3,5-6,11,15H,4,7-10H2,1H3
InChIKeyBELKYPKQNALTJJ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.18
Rot. Bonds2

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

1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane (PubChem CID 3818846) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
PubChem CID3818846
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
SMILESCC(c1ccccc1F)N1CCCNCC1
InChIInChI=1S/C13H19FN2/c1-11(12-5-2-3-6-13(12)14)16-9-4-7-15-8-10-16/h2-3,5-6,11,15H,4,7-10H2,1H3
InChIKeyBELKYPKQNALTJJ-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3756282
2-[1-(2-fluorophenyl)ethyl]-2,8-diazaspiro[5.5]undecane
CID 102849330
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperazine;hydrochloride
CID 119924252
1-[(1S)-1-(2-fluorophenyl)ethyl]piperidin-4-one
CID 167714144
1-[1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 82478371
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840
4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
CID 3750688

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane (CID 3818846) is 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane is CC(c1ccccc1F)N1CCCNCC1.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
The InChIKey is BELKYPKQNALTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-11(12-5-2-3-6-13(12)14)16-9-4-7-15-8-10-16/h2-3,5-6,11,15H,4,7-10H2,1H3.
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane has a molecular weight of 222.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 3818846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).