1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C19H20BrF3N2 — CID 3605441

IUPAC1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2ccccc2Br)N2CCCNCC2)c1
InChIInChI=1S/C19H20BrF3N2/c20-17-8-2-1-7-16(17)18(25-11-4-9-24-10-12-25)14-5-3-6-15(13-14)19(21,22)23/h1-3,5-8,13,18,24H,4,9-12H2
InChIKeyWBWSWMKMBZMVCB-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.85
Rot. Bonds3

About 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3605441) has the molecular formula C19H20BrF3N2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3605441
Molecular FormulaC19H20BrF3N2
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2ccccc2Br)N2CCCNCC2)c1
InChIInChI=1S/C19H20BrF3N2/c20-17-8-2-1-7-16(17)18(25-11-4-9-24-10-12-25)14-5-3-6-15(13-14)19(21,22)23/h1-3,5-8,13,18,24H,4,9-12H2
InChIKeyWBWSWMKMBZMVCB-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3605441) is 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1cccc(C(c2ccccc2Br)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is WBWSWMKMBZMVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2/c20-17-8-2-1-7-16(17)18(25-11-4-9-24-10-12-25)14-5-3-6-15(13-14)19(21,22)23/h1-3,5-8,13,18,24H,4,9-12H2.
What are the key properties of 1-[(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2-bromophenyl)-[3-(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)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3605441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).