1-(4-chloro-3-fluorophenyl)-1,4-diazepane

C11H14ClFN2 — CID 64942445

IUPAC1-(4-chloro-3-fluorophenyl)-1,4-diazepane
SMILESFc1cc(N2CCCNCC2)ccc1Cl
InChIInChI=1S/C11H14ClFN2/c12-10-3-2-9(8-11(10)13)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
InChIKeyLQNWALAORXZNBW-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.28
Rot. Bonds1

About 1-(4-chloro-3-fluorophenyl)-1,4-diazepane

1-(4-chloro-3-fluorophenyl)-1,4-diazepane (PubChem CID 64942445) has the molecular formula C11H14ClFN2 and a molecular weight of 228.70 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-1,4-diazepane
PubChem CID64942445
Molecular FormulaC11H14ClFN2
Molecular Weight228.70 g/mol
Exact Mass228.08
IUPAC Name1-(4-chloro-3-fluorophenyl)-1,4-diazepane
SMILESFc1cc(N2CCCNCC2)ccc1Cl
InChIInChI=1S/C11H14ClFN2/c12-10-3-2-9(8-11(10)13)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
InChIKeyLQNWALAORXZNBW-UHFFFAOYSA-N
XLogP2.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-1,4-diazepane?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-1,4-diazepane (CID 64942445) is 1-(4-chloro-3-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-1,4-diazepane is Fc1cc(N2CCCNCC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-1,4-diazepane?
The InChIKey is LQNWALAORXZNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2/c12-10-3-2-9(8-11(10)13)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-1,4-diazepane?
1-(4-chloro-3-fluorophenyl)-1,4-diazepane has a molecular weight of 228.70 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 64942445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).