ethane;1-(4-fluorophenyl)-1,4-diazepane

C13H21FN2 — CID 168950071

IUPACethane;1-(4-fluorophenyl)-1,4-diazepane
SMILESCC.Fc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C11H15FN2.C2H6/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14;1-2/h2-5,13H,1,6-9H2;1-2H3
InChIKeyIVLNOMWJWDSBNM-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.65
Rot. Bonds1

About ethane;1-(4-fluorophenyl)-1,4-diazepane

ethane;1-(4-fluorophenyl)-1,4-diazepane (PubChem CID 168950071) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)-1,4-diazepane
PubChem CID168950071
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Nameethane;1-(4-fluorophenyl)-1,4-diazepane
SMILESCC.Fc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C11H15FN2.C2H6/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14;1-2/h2-5,13H,1,6-9H2;1-2H3
InChIKeyIVLNOMWJWDSBNM-UHFFFAOYSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azane;1-(4-fluorophenyl)piperazine;platinum;dihydrochloride
CID 71542549
1-(6-fluoro-3-pyridinyl)-1,4-diazepane
CID 45116239
1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
CID 16755362
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
CID 80693994
1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane
CID 125041821
4-(1,4-diazepan-1-yl)benzamide;hydrochloride
CID 68552362
ethane;molecular hydrogen;1-phenylpiperazine
CID 144544571
1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
CID 64565536
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
CID 142601337
1-[4-(1-fluoroethyl)phenyl]piperazine
CID 115025940
azetidin-1-yl-[4-(1,4-diazepan-1-yl)phenyl]methanone
CID 69365668

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)-1,4-diazepane?
The IUPAC name of ethane;1-(4-fluorophenyl)-1,4-diazepane (CID 168950071) is ethane;1-(4-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for ethane;1-(4-fluorophenyl)-1,4-diazepane?
The canonical SMILES for ethane;1-(4-fluorophenyl)-1,4-diazepane is CC.Fc1ccc(N2CCCNCC2)cc1.
What is the InChIKey of ethane;1-(4-fluorophenyl)-1,4-diazepane?
The InChIKey is IVLNOMWJWDSBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2.C2H6/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14;1-2/h2-5,13H,1,6-9H2;1-2H3.
What are the key properties of ethane;1-(4-fluorophenyl)-1,4-diazepane?
ethane;1-(4-fluorophenyl)-1,4-diazepane has a molecular weight of 224.32 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 168950071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).