1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C21H23BrClF3N2O2 — CID 4585149

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H23BrClF3N2O2/c1-29-18-11-14(16(22)12-19(18)30-2)20(28-8-3-6-27-7-9-28)13-4-5-17(23)15(10-13)21(24,25)26/h4-5,10-12,20,27H,3,6-9H2,1-2H3
InChIKeyIJHLXTQLBNGQGS-UHFFFAOYSA-N
MW507.78 g/mol
LogP5.52
Rot. Bonds5

About 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 4585149) has the molecular formula C21H23BrClF3N2O2 and a molecular weight of 507.78 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID4585149
Molecular FormulaC21H23BrClF3N2O2
Molecular Weight507.78 g/mol
Exact Mass506.06
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H23BrClF3N2O2/c1-29-18-11-14(16(22)12-19(18)30-2)20(28-8-3-6-27-7-9-28)13-4-5-17(23)15(10-13)21(24,25)26/h4-5,10-12,20,27H,3,6-9H2,1-2H3
InChIKeyIJHLXTQLBNGQGS-UHFFFAOYSA-N
XLogP5.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 3770167
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3508845
1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3337520
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 4295254
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane
CID 3747957
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 4585149) is 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is COc1cc(Br)c(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is IJHLXTQLBNGQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClF3N2O2/c1-29-18-11-14(16(22)12-19(18)30-2)20(28-8-3-6-27-7-9-28)13-4-5-17(23)15(10-13)21(24,25)26/h4-5,10-12,20,27H,3,6-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 507.78 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 4585149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).