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

C15H22BrFN2 — CID 107640121

IUPAC1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(c2cc(F)ccc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-15(2,3)14-10-19(8-4-7-18-14)13-9-11(17)5-6-12(13)16/h5-6,9,14,18H,4,7-8,10H2,1-3H3
InChIKeyQBDJQUNXXIQILH-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.80
Rot. Bonds1

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

1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane (PubChem CID 107640121) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
PubChem CID107640121
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(c2cc(F)ccc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-15(2,3)14-10-19(8-4-7-18-14)13-9-11(17)5-6-12(13)16/h5-6,9,14,18H,4,7-8,10H2,1-3H3
InChIKeyQBDJQUNXXIQILH-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

1-(2-bromophenyl)-3-tert-butyl-1,4-diazepane
CID 64945554
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane
CID 64943015
1-(2-bromo-5-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 107640057
1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107617304
1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64869722
3-tert-butyl-1-(2,5-dimethylphenyl)-1,4-diazepane
CID 64941132
3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
CID 83081602
1-(2-bromo-5-fluorophenyl)azepane
CID 84713262
1-(4-bromo-2,6-dimethylphenyl)-3-tert-butyl-1,4-diazepane
CID 65499489
1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane
CID 82758192
(3R)-1-(2-bromo-5-fluorophenyl)piperidin-3-ol
CID 170753354

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane (CID 107640121) is 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane is CC(C)(C)C1CN(c2cc(F)ccc2Br)CCCN1.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane?
The InChIKey is QBDJQUNXXIQILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-15(2,3)14-10-19(8-4-7-18-14)13-9-11(17)5-6-12(13)16/h5-6,9,14,18H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane?
1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane has a molecular weight of 329.26 g/mol, XLogP of 3.80, 1 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-tert-butyl-1,4-diazepane is sourced from PubChem (CID 107640121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).