1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C19H20BrF3N2 — CID 3826485

IUPAC1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C19H20BrF3N2/c20-17-9-4-2-7-15(17)18(25-12-5-10-24-11-13-25)14-6-1-3-8-16(14)19(21,22)23/h1-4,6-9,18,24H,5,10-13H2
InChIKeyUNMWKUQUEDGOQT-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.85
Rot. Bonds3

About 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3826485) has the molecular formula C19H20BrF3N2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3826485
Molecular FormulaC19H20BrF3N2
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C19H20BrF3N2/c20-17-9-4-2-7-15(17)18(25-12-5-10-24-11-13-25)14-6-1-3-8-16(14)19(21,22)23/h1-4,6-9,18,24H,5,10-13H2
InChIKeyUNMWKUQUEDGOQT-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-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-[bis(2-bromophenyl)methyl]-1,4-diazepane
CID 4295323
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3773387
1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3815578
1-[(S)-phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 7047794
1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3736042
1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4586883
1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
CID 3580285
1-[(2,3-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4305876
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[(S)-furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176421
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3826485) is 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccccc1C(c1ccccc1Br)N1CCCNCC1.
What is the InChIKey of 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is UNMWKUQUEDGOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2/c20-17-9-4-2-7-15(17)18(25-12-5-10-24-11-13-25)14-6-1-3-8-16(14)19(21,22)23/h1-4,6-9,18,24H,5,10-13H2.
What are the key properties of 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 413.28 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3826485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).