1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane

C14H19BrClFN2 — CID 63388082

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
SMILESFc1ccc(CN2CCCN(CCCl)CC2)c(Br)c1
InChIInChI=1S/C14H19BrClFN2/c15-14-10-13(17)3-2-12(14)11-19-6-1-5-18(7-4-16)8-9-19/h2-3,10H,1,4-9,11H2
InChIKeyCHKBKNBKVBKCCJ-UHFFFAOYSA-N
MW349.68 g/mol
LogP3.33
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane

1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane (PubChem CID 63388082) has the molecular formula C14H19BrClFN2 and a molecular weight of 349.68 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
PubChem CID63388082
Molecular FormulaC14H19BrClFN2
Molecular Weight349.68 g/mol
Exact Mass348.04
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
SMILESFc1ccc(CN2CCCN(CCCl)CC2)c(Br)c1
InChIInChI=1S/C14H19BrClFN2/c15-14-10-13(17)3-2-12(14)11-19-6-1-5-18(7-4-16)8-9-19/h2-3,10H,1,4-9,11H2
InChIKeyCHKBKNBKVBKCCJ-UHFFFAOYSA-N
XLogP3.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-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-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 114349093
1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 55183487
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 52675587
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one
CID 64694567
1-[(2-bromo-4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazine
CID 55502518
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
1-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388702
1-[(2-bromo-5-fluorophenyl)methyl]piperidine
CID 137320857

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane (CID 63388082) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane is Fc1ccc(CN2CCCN(CCCl)CC2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
The InChIKey is CHKBKNBKVBKCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClFN2/c15-14-10-13(17)3-2-12(14)11-19-6-1-5-18(7-4-16)8-9-19/h2-3,10H,1,4-9,11H2.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane has a molecular weight of 349.68 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane is sourced from PubChem (CID 63388082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).