1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride

C11H16Cl2F2N2 — CID 119057105

IUPAC1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
SMILESCl.Cl.Fc1cccc(N2CCCNCC2)c1F
InChIInChI=1S/C11H14F2N2.2ClH/c12-9-3-1-4-10(11(9)13)15-7-2-5-14-6-8-15;;/h1,3-4,14H,2,5-8H2;2*1H
InChIKeyDPXWOAINZSADHO-UHFFFAOYSA-N
MW285.16 g/mol
LogP2.61
Rot. Bonds1

About 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride

1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride (PubChem CID 119057105) has the molecular formula C11H16Cl2F2N2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
PubChem CID119057105
Molecular FormulaC11H16Cl2F2N2
Molecular Weight285.16 g/mol
Exact Mass284.07
IUPAC Name1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
SMILESCl.Cl.Fc1cccc(N2CCCNCC2)c1F
InChIInChI=1S/C11H14F2N2.2ClH/c12-9-3-1-4-10(11(9)13)15-7-2-5-14-6-8-15;;/h1,3-4,14H,2,5-8H2;2*1H
InChIKeyDPXWOAINZSADHO-UHFFFAOYSA-N
XLogP2.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride?
The IUPAC name of 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride (CID 119057105) is 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride.
What is the SMILES notation for 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride?
The canonical SMILES for 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride is Cl.Cl.Fc1cccc(N2CCCNCC2)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride?
The InChIKey is DPXWOAINZSADHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2.2ClH/c12-9-3-1-4-10(11(9)13)15-7-2-5-14-6-8-15;;/h1,3-4,14H,2,5-8H2;2*1H.
What are the key properties of 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride?
1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride has a molecular weight of 285.16 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride is sourced from PubChem (CID 119057105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).