1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane

C15H22BrFN2 — CID 107640081

IUPAC1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2cc(F)ccc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-11(2)8-13-10-19(7-3-6-18-13)15-9-12(17)4-5-14(15)16/h4-5,9,11,13,18H,3,6-8,10H2,1-2H3
InChIKeyJIFAOTGTUJXSRL-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.80
Rot. Bonds3

About 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane

1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 107640081) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID107640081
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2cc(F)ccc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-11(2)8-13-10-19(7-3-6-18-13)15-9-12(17)4-5-14(15)16/h4-5,9,11,13,18H,3,6-8,10H2,1-2H3
InChIKeyJIFAOTGTUJXSRL-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
CID 64948986
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943133
1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107640121
1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64945227
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
1-(2-bromo-5-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 107640057
1-(4-bromo-3-fluorophenyl)-3-(2-methylpropyl)piperazine
CID 65430675
3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane
CID 64944694
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
1-(3-fluorophenyl)-3-(2-methylpropyl)piperazine
CID 64919809
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane (CID 107640081) is 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(c2cc(F)ccc2Br)CCCN1.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is JIFAOTGTUJXSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-11(2)8-13-10-19(7-3-6-18-13)15-9-12(17)4-5-14(15)16/h4-5,9,11,13,18H,3,6-8,10H2,1-2H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 329.26 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 107640081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).