1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane

C13H18BrFN2 — CID 115053441

IUPAC1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane
SMILESCC(F)c1ccc(N2CCCNCC2)c(Br)c1
InChIInChI=1S/C13H18BrFN2/c1-10(15)11-3-4-13(12(14)9-11)17-7-2-5-16-6-8-17/h3-4,9-10,16H,2,5-8H2,1H3
InChIKeyDXEIEHUBYPPTOW-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.28
Rot. Bonds2

About 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane

1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane (PubChem CID 115053441) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane
PubChem CID115053441
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane
SMILESCC(F)c1ccc(N2CCCNCC2)c(Br)c1
InChIInChI=1S/C13H18BrFN2/c1-10(15)11-3-4-13(12(14)9-11)17-7-2-5-16-6-8-17/h3-4,9-10,16H,2,5-8H2,1H3
InChIKeyDXEIEHUBYPPTOW-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1-fluoroethyl)-2-methylphenyl]piperazine
CID 115033526
1-(2-bromo-4-chlorophenyl)-1,4-diazepane
CID 81272279
1-[4-(1-fluoroethyl)-2-(trifluoromethyl)phenyl]piperazine
CID 115051073
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 62908297
1-[4-(1-fluoroethyl)phenyl]piperazine
CID 115025940
1-(2-bromo-4-ethylphenyl)piperazine
CID 84712435
1-(5-bromo-2-methylphenyl)-1,4-diazepane
CID 64943208
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005325
1-(2-bromo-4-propan-2-ylphenyl)-4-methylpiperazine
CID 177267387
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane (CID 115053441) is 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane is CC(F)c1ccc(N2CCCNCC2)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane?
The InChIKey is DXEIEHUBYPPTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-10(15)11-3-4-13(12(14)9-11)17-7-2-5-16-6-8-17/h3-4,9-10,16H,2,5-8H2,1H3.
What are the key properties of 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane?
1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane has a molecular weight of 301.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 115053441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).