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

C14H20BrFN2 — CID 64943768

IUPAC1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2ccc(Br)cc2F)CCCN1
InChIInChI=1S/C14H20BrFN2/c1-2-4-12-10-18(8-3-7-17-12)14-6-5-11(15)9-13(14)16/h5-6,9,12,17H,2-4,7-8,10H2,1H3
InChIKeySLBBCMKAFZMNKS-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.56
Rot. Bonds3

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

1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane (PubChem CID 64943768) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
PubChem CID64943768
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2ccc(Br)cc2F)CCCN1
InChIInChI=1S/C14H20BrFN2/c1-2-4-12-10-18(8-3-7-17-12)14-6-5-11(15)9-13(14)16/h5-6,9,12,17H,2-4,7-8,10H2,1H3
InChIKeySLBBCMKAFZMNKS-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890
1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
CID 81289696
1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64945407
1-(2,4-difluorophenyl)-3-propylpiperazine
CID 64925789
1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
CID 64944752
1-(4-fluoro-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64942694
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64871078
1-(5-bromo-2,4-difluorophenyl)-3-propylpiperazine
CID 102855240
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine
CID 103193691
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane
CID 83081285
1-(4-bromophenyl)-3-propylpiperazine
CID 64925281

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane (CID 64943768) is 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane is CCCC1CN(c2ccc(Br)cc2F)CCCN1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane?
The InChIKey is SLBBCMKAFZMNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-2-4-12-10-18(8-3-7-17-12)14-6-5-11(15)9-13(14)16/h5-6,9,12,17H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane?
1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane has a molecular weight of 315.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 64943768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).