1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane

C15H21BrF2N2 — CID 64945368

IUPAC1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2c(F)cc(F)cc2Br)CCCN1
InChIInChI=1S/C15H21BrF2N2/c1-3-15(4-2)10-20(7-5-6-19-15)14-12(16)8-11(17)9-13(14)18/h8-9,19H,3-7,10H2,1-2H3
InChIKeyYQIPWARHEMKVLD-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.09
Rot. Bonds3

About 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane

1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane (PubChem CID 64945368) has the molecular formula C15H21BrF2N2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane
PubChem CID64945368
Molecular FormulaC15H21BrF2N2
Molecular Weight347.25 g/mol
Exact Mass346.09
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2c(F)cc(F)cc2Br)CCCN1
InChIInChI=1S/C15H21BrF2N2/c1-3-15(4-2)10-20(7-5-6-19-15)14-12(16)8-11(17)9-13(14)18/h8-9,19H,3-7,10H2,1-2H3
InChIKeyYQIPWARHEMKVLD-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 64943785
1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 107370808
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
3,3-diethyl-1-(3-fluorophenyl)piperazine
CID 64920188
1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane
CID 64945171
1-(4-bromophenyl)-3,3-diethylpiperazine
CID 64925479
3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane
CID 64945493
1-(2,2-difluoroethyl)-3,3-diethyl-1,4-diazepane
CID 64870539
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927
3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943529
1-(3-bromo-5-methylphenyl)-3,3-diethylpiperazine
CID 107580035

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane (CID 64945368) is 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane is CCC1(CC)CN(c2c(F)cc(F)cc2Br)CCCN1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane?
The InChIKey is YQIPWARHEMKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2N2/c1-3-15(4-2)10-20(7-5-6-19-15)14-12(16)8-11(17)9-13(14)18/h8-9,19H,3-7,10H2,1-2H3.
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane?
1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane has a molecular weight of 347.25 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane is sourced from PubChem (CID 64945368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).