1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane

C17H24BrFN2 — CID 104781748

IUPAC1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
SMILESFc1ccc(N2CCCNC(C3CCCCC3)C2)cc1Br
InChIInChI=1S/C17H24BrFN2/c18-15-11-14(7-8-16(15)19)21-10-4-9-20-17(12-21)13-5-2-1-3-6-13/h7-8,11,13,17,20H,1-6,9-10,12H2
InChIKeyZYGVWSDZCYFFIT-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.34
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane

1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane (PubChem CID 104781748) has the molecular formula C17H24BrFN2 and a molecular weight of 355.30 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
PubChem CID104781748
Molecular FormulaC17H24BrFN2
Molecular Weight355.30 g/mol
Exact Mass354.11
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
SMILESFc1ccc(N2CCCNC(C3CCCCC3)C2)cc1Br
InChIInChI=1S/C17H24BrFN2/c18-15-11-14(7-8-16(15)19)21-10-4-9-20-17(12-21)13-5-2-1-3-6-13/h7-8,11,13,17,20H,1-6,9-10,12H2
InChIKeyZYGVWSDZCYFFIT-UHFFFAOYSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 107640057
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
CID 64945264
1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 64943824
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
CID 64943616
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258
1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane
CID 64945171
1-(2-bromo-6-fluorophenyl)-3-cyclohexylpiperazine
CID 107603913
3-cyclohexyl-1-pyrimidin-5-yl-1,4-diazepane
CID 107590166
1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
CID 107639977
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane
CID 64945131
3-cyclohexyl-1-(3,5-dimethylphenyl)piperazine
CID 64925415
3-cyclopropyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64943298

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane (CID 104781748) is 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane is Fc1ccc(N2CCCNC(C3CCCCC3)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
The InChIKey is ZYGVWSDZCYFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2/c18-15-11-14(7-8-16(15)19)21-10-4-9-20-17(12-21)13-5-2-1-3-6-13/h7-8,11,13,17,20H,1-6,9-10,12H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane has a molecular weight of 355.30 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane is sourced from PubChem (CID 104781748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).