1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane

C15H22BrFN2 — CID 64943785

IUPAC1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2ccc(F)cc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-3-15(4-2)11-19(9-5-8-18-15)14-7-6-12(17)10-13(14)16/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyWUXWILWRHMKODB-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.95
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane

1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane (PubChem CID 64943785) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane
PubChem CID64943785
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2ccc(F)cc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-3-15(4-2)11-19(9-5-8-18-15)14-7-6-12(17)10-13(14)16/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyWUXWILWRHMKODB-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane
CID 64945368
1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine
CID 64924108
1-(2-bromo-4-fluorophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924308
1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 107370808
3,3-diethyl-1-(3-fluorophenyl)piperazine
CID 64920188
1-(4-bromo-2-chlorophenyl)-3,3-diethylpiperazine
CID 64925092
1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane
CID 64943692
3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
CID 64940555
3,3-diethyl-1-(2,3,5-trifluorophenyl)piperazine
CID 64952179
1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 102855217
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927
1-(4-bromophenyl)-3,3-diethylpiperazine
CID 64925479

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane (CID 64943785) is 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane is CCC1(CC)CN(c2ccc(F)cc2Br)CCCN1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane?
The InChIKey is WUXWILWRHMKODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-3-15(4-2)11-19(9-5-8-18-15)14-7-6-12(17)10-13(14)16/h6-7,10,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane?
1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane has a molecular weight of 329.26 g/mol, XLogP of 3.95, 3 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)-3,3-diethyl-1,4-diazepane is sourced from PubChem (CID 64943785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).