1-(2-bromo-4-fluorophenyl)-1,4-diazepane

C11H14BrFN2 — CID 64943783

IUPAC1-(2-bromo-4-fluorophenyl)-1,4-diazepane
SMILESFc1ccc(N2CCCNCC2)c(Br)c1
InChIInChI=1S/C11H14BrFN2/c12-10-8-9(13)2-3-11(10)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
InChIKeyWOXZYLNKFYMZDS-UHFFFAOYSA-N
MW273.15 g/mol
LogP2.39
Rot. Bonds1

About 1-(2-bromo-4-fluorophenyl)-1,4-diazepane

1-(2-bromo-4-fluorophenyl)-1,4-diazepane (PubChem CID 64943783) has the molecular formula C11H14BrFN2 and a molecular weight of 273.15 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-1,4-diazepane
PubChem CID64943783
Molecular FormulaC11H14BrFN2
Molecular Weight273.15 g/mol
Exact Mass272.03
IUPAC Name1-(2-bromo-4-fluorophenyl)-1,4-diazepane
SMILESFc1ccc(N2CCCNCC2)c(Br)c1
InChIInChI=1S/C11H14BrFN2/c12-10-8-9(13)2-3-11(10)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
InChIKeyWOXZYLNKFYMZDS-UHFFFAOYSA-N
XLogP2.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-1,4-diazepane (CID 64943783) is 1-(2-bromo-4-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-1,4-diazepane is Fc1ccc(N2CCCNCC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-1,4-diazepane?
The InChIKey is WOXZYLNKFYMZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2/c12-10-8-9(13)2-3-11(10)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-1,4-diazepane?
1-(2-bromo-4-fluorophenyl)-1,4-diazepane has a molecular weight of 273.15 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 64943783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).